7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C103H116ClN23O16 — CID 159718464

IUPAC7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C(C)C)n2Cc2ccccc2)c(OCC2CC2)n1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H33N5O4.C26H30N6O4.C25H28N6O4.C24H25ClN6O4/c1-18(2)33-25-23(27(35)31(28(33)36)14-7-15-34)32(16-20-8-5-4-6-9-20)24(30-25)22-13-10-19(3)29-26(22)37-17-21-11-12-21;1-17(2)32-23-21(25(34)30(26(32)35)13-6-14-33)31(15-18-7-4-3-5-8-18)22(29-23)20-24(28-12-11-27-20)36-16-19-9-10-19;1-2-29-22-20(24(33)30(25(29)34)13-6-14-32)31(15-17-7-4-3-5-8-17)21(28-22)19-23(27-12-11-26-19)35-16-18-9-10-18;1-29-21-19(23(33)30(24(29)34)11-2-12-32)31(13-15-5-7-17(25)8-6-15)20(28-21)18-22(27-10-9-26-18)35-14-16-3-4-16/h4-6,8-10,13,18,21,34H,7,11-12,14-17H2,1-3H3;3-5,7-8,11-12,17,19,33H,6,9-10,13-16H2,1-2H3;3-5,7-8,11-12,18,32H,2,6,9-10,13-16H2,1H3;5-10,16,32H,2-4,11-14H2,1H3
InChIKeyMZSOHDIKUACPOD-UHFFFAOYSA-N
MW1967.66 g/mol
LogP10.43
Rot. Bonds39

About 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 159718464) has the molecular formula C103H116ClN23O16 and a molecular weight of 1967.66 g/mol. Its IUPAC name is 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID159718464
Molecular FormulaC103H116ClN23O16
Molecular Weight1967.66 g/mol
Exact Mass1965.87
IUPAC Name7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C(C)C)n2Cc2ccccc2)c(OCC2CC2)n1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H33N5O4.C26H30N6O4.C25H28N6O4.C24H25ClN6O4/c1-18(2)33-25-23(27(35)31(28(33)36)14-7-15-34)32(16-20-8-5-4-6-9-20)24(30-25)22-13-10-19(3)29-26(22)37-17-21-11-12-21;1-17(2)32-23-21(25(34)30(26(32)35)13-6-14-33)31(15-18-7-4-3-5-8-18)22(29-23)20-24(28-12-11-27-20)36-16-19-9-10-19;1-2-29-22-20(24(33)30(25(29)34)13-6-14-32)31(15-17-7-4-3-5-8-17)21(28-22)19-23(27-12-11-26-19)35-16-18-9-10-18;1-29-21-19(23(33)30(24(29)34)11-2-12-32)31(13-15-5-7-17(25)8-6-15)20(28-21)18-22(27-10-9-26-18)35-14-16-3-4-16/h4-6,8-10,13,18,21,34H,7,11-12,14-17H2,1-3H3;3-5,7-8,11-12,17,19,33H,6,9-10,13-16H2,1-2H3;3-5,7-8,11-12,18,32H,2,6,9-10,13-16H2,1H3;5-10,16,32H,2-4,11-14H2,1H3
InChIKeyMZSOHDIKUACPOD-UHFFFAOYSA-N
XLogP10.43
TPSA455.35 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds39
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001967.66
LogP ≤ 510.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Analyze 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 159718464) is 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C(C)C)n2Cc2ccccc2)c(OCC2CC2)n1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is MZSOHDIKUACPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4.C26H30N6O4.C25H28N6O4.C24H25ClN6O4/c1-18(2)33-25-23(27(35)31(28(33)36)14-7-15-34)32(16-20-8-5-4-6-9-20)24(30-25)22-13-10-19(3)29-26(22)37-17-21-11-12-21;1-17(2)32-23-21(25(34)30(26(32)35)13-6-14-33)31(15-18-7-4-3-5-8-18)22(29-23)20-24(28-12-11-27-20)36-16-19-9-10-19;1-2-29-22-20(24(33)30(25(29)34)13-6-14-32)31(15-17-7-4-3-5-8-17)21(28-22)19-23(27-12-11-26-19)35-16-18-9-10-18;1-29-21-19(23(33)30(24(29)34)11-2-12-32)31(13-15-5-7-17(25)8-6-15)20(28-21)18-22(27-10-9-26-18)35-14-16-3-4-16/h4-6,8-10,13,18,21,34H,7,11-12,14-17H2,1-3H3;3-5,7-8,11-12,17,19,33H,6,9-10,13-16H2,1-2H3;3-5,7-8,11-12,18,32H,2,6,9-10,13-16H2,1H3;5-10,16,32H,2-4,11-14H2,1H3.
What are the key properties of 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 1967.66 g/mol, XLogP of 10.43, 39 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 159718464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).