2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C124H125N29O5 — CID 158556189

IUPAC2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(C1CCN(c3cccnc3)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(CC1CCN(c3cccnc3)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3nccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-n3nccn3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N([C@H](C)c1ccc(-n3nccn3)cc1)C(=O)C2
InChIInChI=1S/C26H29N5O.C25H24N6O.C25H27N5O.C24H23N7O.C24H22N6O/c1-18(2)22-7-3-4-8-23(22)25-28-15-20-14-24(32)31(26(20)29-25)17-19-9-12-30(13-10-19)21-6-5-11-27-16-21;1-16(2)21-6-4-5-7-22(21)24-26-15-19-14-23(32)30(25(19)29-24)17(3)18-8-10-20(11-9-18)31-27-12-13-28-31;1-17(2)21-7-3-4-8-22(21)24-27-15-18-14-23(31)30(25(18)28-24)19-9-12-29(13-10-19)20-6-5-11-26-16-20;1-15(2)22-20(5-4-10-25-22)23-26-14-18-13-21(32)30(24(18)29-23)16(3)17-6-8-19(9-7-17)31-27-11-12-28-31;1-16(2)20-5-3-4-6-21(20)23-25-14-18-13-22(31)29(24(18)28-23)15-17-7-9-19(10-8-17)30-26-11-12-27-30/h3-8,11,15-16,18-19H,9-10,12-14,17H2,1-2H3;4-13,15-17H,14H2,1-3H3;3-8,11,15-17,19H,9-10,12-14H2,1-2H3;4-12,14-16H,13H2,1-3H3;3-12,14,16H,13,15H2,1-2H3/t;17-;;16-;/m.0.1./s1
InChIKeyHQIBWFPVUJMABZ-IHKGOZMMSA-N
MW2101.56 g/mol
LogP21.02
Rot. Bonds24

About 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158556189) has the molecular formula C124H125N29O5 and a molecular weight of 2101.56 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158556189
Molecular FormulaC124H125N29O5
Molecular Weight2101.56 g/mol
Exact Mass2100.04
IUPAC Name2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(C1CCN(c3cccnc3)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(CC1CCN(c3cccnc3)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3nccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-n3nccn3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N([C@H](C)c1ccc(-n3nccn3)cc1)C(=O)C2
InChIInChI=1S/C26H29N5O.C25H24N6O.C25H27N5O.C24H23N7O.C24H22N6O/c1-18(2)22-7-3-4-8-23(22)25-28-15-20-14-24(32)31(26(20)29-25)17-19-9-12-30(13-10-19)21-6-5-11-27-16-21;1-16(2)21-6-4-5-7-22(21)24-26-15-19-14-23(32)30(25(19)29-24)17(3)18-8-10-20(11-9-18)31-27-12-13-28-31;1-17(2)21-7-3-4-8-22(21)24-27-15-18-14-23(31)30(25(18)28-24)19-9-12-29(13-10-19)20-6-5-11-26-16-20;1-15(2)22-20(5-4-10-25-22)23-26-14-18-13-21(32)30(24(18)29-23)16(3)17-6-8-19(9-7-17)31-27-11-12-28-31;1-16(2)20-5-3-4-6-21(20)23-25-14-18-13-22(31)29(24(18)28-23)15-17-7-9-19(10-8-17)30-26-11-12-27-30/h3-8,11,15-16,18-19H,9-10,12-14,17H2,1-2H3;4-13,15-17H,14H2,1-3H3;3-8,11,15-17,19H,9-10,12-14H2,1-2H3;4-12,14-16H,13H2,1-3H3;3-12,14,16H,13,15H2,1-2H3/t;17-;;16-;/m.0.1./s1
InChIKeyHQIBWFPVUJMABZ-IHKGOZMMSA-N
XLogP21.02
TPSA367.73 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.56
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158556189) is 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(C1CCN(c3cccnc3)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(CC1CCN(c3cccnc3)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3nccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-n3nccn3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N([C@H](C)c1ccc(-n3nccn3)cc1)C(=O)C2.
What is the InChIKey of 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HQIBWFPVUJMABZ-IHKGOZMMSA-N. The full InChI is InChI=1S/C26H29N5O.C25H24N6O.C25H27N5O.C24H23N7O.C24H22N6O/c1-18(2)22-7-3-4-8-23(22)25-28-15-20-14-24(32)31(26(20)29-25)17-19-9-12-30(13-10-19)21-6-5-11-27-16-21;1-16(2)21-6-4-5-7-22(21)24-26-15-19-14-23(32)30(25(19)29-24)17(3)18-8-10-20(11-9-18)31-27-12-13-28-31;1-17(2)21-7-3-4-8-22(21)24-27-15-18-14-23(31)30(25(18)28-24)19-9-12-29(13-10-19)20-6-5-11-26-16-20;1-15(2)22-20(5-4-10-25-22)23-26-14-18-13-21(32)30(24(18)29-23)16(3)17-6-8-19(9-7-17)31-27-11-12-28-31;1-16(2)20-5-3-4-6-21(20)23-25-14-18-13-22(31)29(24(18)28-23)15-17-7-9-19(10-8-17)30-26-11-12-27-30/h3-8,11,15-16,18-19H,9-10,12-14,17H2,1-2H3;4-13,15-17H,14H2,1-3H3;3-8,11,15-17,19H,9-10,12-14H2,1-2H3;4-12,14-16H,13H2,1-3H3;3-12,14,16H,13,15H2,1-2H3/t;17-;;16-;/m.0.1./s1.
What are the key properties of 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2101.56 g/mol, XLogP of 21.02, 24 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylphenyl)-7-[(1-pyridin-3-ylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-(1-pyridin-3-ylpiperidin-4-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[(1R)-1-[4-(triazol-2-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158556189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).