8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione

C112H127F5N20O16 — CID 158260710

IUPAC8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1cc(F)cc(F)c1.CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(C(C)(F)F)cc1.Cc1ccc(Cn2c(-c3cccnc3OCC3CC3)nc3c2c(=O)n(CCCO)c(=O)n3C(C)C)cc1.Cc1ccc(Cn2c(-c3cccnc3OCC3CC3)nc3c2c(=O)n(CCCO)c(=O)n3C(C)C)cc1F
InChIInChI=1S/C29H33F2N5O4.C28H32FN5O4.C28H33N5O4.C27H29F2N5O4/c1-18(2)36-25-23(27(38)34(28(36)39)14-5-15-37)35(16-19-9-11-21(12-10-19)29(3,30)31)24(33-25)22-6-4-13-32-26(22)40-17-20-7-8-20;1-17(2)34-25-23(27(36)32(28(34)37)12-5-13-35)33(15-20-8-7-18(3)22(29)14-20)24(31-25)21-6-4-11-30-26(21)38-16-19-9-10-19;1-18(2)33-25-23(27(35)31(28(33)36)14-5-15-34)32(16-20-9-7-19(3)8-10-20)24(30-25)22-6-4-13-29-26(22)37-17-21-11-12-21;1-16(2)34-24-22(26(36)32(27(34)37)9-4-10-35)33(14-18-11-19(28)13-20(29)12-18)23(31-24)21-5-3-8-30-25(21)38-15-17-6-7-17/h4,6,9-13,18,20,37H,5,7-8,14-17H2,1-3H3;4,6-8,11,14,17,19,35H,5,9-10,12-13,15-16H2,1-3H3;4,6-10,13,18,21,34H,5,11-12,14-17H2,1-3H3;3,5,8,11-13,16-17,35H,4,6-7,9-10,14-15H2,1-2H3
InChIKeyGHVMSCUJKKFSAQ-UHFFFAOYSA-N
MW2104.36 g/mol
LogP15.03
Rot. Bonds41

About 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione

8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione (PubChem CID 158260710) has the molecular formula C112H127F5N20O16 and a molecular weight of 2104.36 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione
PubChem CID158260710
Molecular FormulaC112H127F5N20O16
Molecular Weight2104.36 g/mol
Exact Mass2102.97
IUPAC Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1cc(F)cc(F)c1.CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(C(C)(F)F)cc1.Cc1ccc(Cn2c(-c3cccnc3OCC3CC3)nc3c2c(=O)n(CCCO)c(=O)n3C(C)C)cc1.Cc1ccc(Cn2c(-c3cccnc3OCC3CC3)nc3c2c(=O)n(CCCO)c(=O)n3C(C)C)cc1F
InChIInChI=1S/C29H33F2N5O4.C28H32FN5O4.C28H33N5O4.C27H29F2N5O4/c1-18(2)36-25-23(27(38)34(28(36)39)14-5-15-37)35(16-19-9-11-21(12-10-19)29(3,30)31)24(33-25)22-6-4-13-32-26(22)40-17-20-7-8-20;1-17(2)34-25-23(27(36)32(28(34)37)12-5-13-35)33(15-20-8-7-18(3)22(29)14-20)24(31-25)21-6-4-11-30-26(21)38-16-19-9-10-19;1-18(2)33-25-23(27(35)31(28(33)36)14-5-15-34)32(16-20-9-7-19(3)8-10-20)24(30-25)22-6-4-13-29-26(22)37-17-21-11-12-21;1-16(2)34-24-22(26(36)32(27(34)37)9-4-10-35)33(14-18-11-19(28)13-20(29)12-18)23(31-24)21-5-3-8-30-25(21)38-15-17-6-7-17/h4,6,9-13,18,20,37H,5,7-8,14-17H2,1-3H3;4,6-8,11,14,17,19,35H,5,9-10,12-13,15-16H2,1-3H3;4,6-10,13,18,21,34H,5,11-12,14-17H2,1-3H3;3,5,8,11-13,16-17,35H,4,6-7,9-10,14-15H2,1-2H3
InChIKeyGHVMSCUJKKFSAQ-UHFFFAOYSA-N
XLogP15.03
TPSA416.68 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds41
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.36
LogP ≤ 515.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(Cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137418797
7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]pyridin-3-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137418826
8-[2-(Cyclopropylmethoxy)-3-pyridinyl]-7-[(3,4-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137418859
8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
CID 137418861
7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]pyridin-3-yl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
CID 137418884
8-[2-[(2,2-Difluorocyclopropyl)methoxy]pyridin-3-yl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137418891
8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]pyridin-3-yl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137419002
8-[2-(Cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137419004
8-[2-(Cyclopropylmethoxy)pyridin-3-yl]-1-(3-hydroxypropyl)-3-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 137419019
8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyridin-3-yl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137419029
7-benzyl-8-[2-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyridin-3-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137419076
7-Benzyl-8-[2-[(2,2-difluorocyclopropyl)methoxy]pyridin-3-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137419077

Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione (CID 158260710) is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1cc(F)cc(F)c1.CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1ccc(C(C)(F)F)cc1.Cc1ccc(Cn2c(-c3cccnc3OCC3CC3)nc3c2c(=O)n(CCCO)c(=O)n3C(C)C)cc1.Cc1ccc(Cn2c(-c3cccnc3OCC3CC3)nc3c2c(=O)n(CCCO)c(=O)n3C(C)C)cc1F.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The InChIKey is GHVMSCUJKKFSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O4.C28H32FN5O4.C28H33N5O4.C27H29F2N5O4/c1-18(2)36-25-23(27(38)34(28(36)39)14-5-15-37)35(16-19-9-11-21(12-10-19)29(3,30)31)24(33-25)22-6-4-13-32-26(22)40-17-20-7-8-20;1-17(2)34-25-23(27(36)32(28(34)37)12-5-13-35)33(15-20-8-7-18(3)22(29)14-20)24(31-25)21-6-4-11-30-26(21)38-16-19-9-10-19;1-18(2)33-25-23(27(35)31(28(33)36)14-5-15-34)32(16-20-9-7-19(3)8-10-20)24(30-25)22-6-4-13-29-26(22)37-17-21-11-12-21;1-16(2)34-24-22(26(36)32(27(34)37)9-4-10-35)33(14-18-11-19(28)13-20(29)12-18)23(31-24)21-5-3-8-30-25(21)38-15-17-6-7-17/h4,6,9-13,18,20,37H,5,7-8,14-17H2,1-3H3;4,6-8,11,14,17,19,35H,5,9-10,12-13,15-16H2,1-3H3;4,6-10,13,18,21,34H,5,11-12,14-17H2,1-3H3;3,5,8,11-13,16-17,35H,4,6-7,9-10,14-15H2,1-2H3.
What are the key properties of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione has a molecular weight of 2104.36 g/mol, XLogP of 15.03, 41 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 158260710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).