3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C27H30N6O3 — CID 139427190

IUPAC3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(-c2cccc(-n3ccc4c(=O)n(CC5(O)CCN(C(=O)C6(C)CC6)CC5)cnc43)c2)cn1
InChIInChI=1S/C27H30N6O3/c1-26(7-8-26)25(35)31-12-9-27(36,10-13-31)17-32-18-28-23-22(24(32)34)6-11-33(23)21-5-3-4-19(14-21)20-15-29-30(2)16-20/h3-6,11,14-16,18,36H,7-10,12-13,17H2,1-2H3
InChIKeyRXHZFNSCJNWBDI-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.74
Rot. Bonds5

About 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139427190) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139427190
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(-c2cccc(-n3ccc4c(=O)n(CC5(O)CCN(C(=O)C6(C)CC6)CC5)cnc43)c2)cn1
InChIInChI=1S/C27H30N6O3/c1-26(7-8-26)25(35)31-12-9-27(36,10-13-31)17-32-18-28-23-22(24(32)34)6-11-33(23)21-5-3-4-19(14-21)20-15-29-30(2)16-20/h3-6,11,14-16,18,36H,7-10,12-13,17H2,1-2H3
InChIKeyRXHZFNSCJNWBDI-UHFFFAOYSA-N
XLogP2.74
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451349
5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436210
ethane;5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-1-(3-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 145116358
1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436665
1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436072
7-(3-bromophenyl)-6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451395
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-methylpyrazol-4-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435763
3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434200
5-[[4-hydroxy-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]methyl]-1-[4-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435795
3-[[1-[(3R,4R)-1-(2,2-dimethylpropanoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138609581
3-[3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 121437026
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121457085

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 139427190) is 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc(-c2cccc(-n3ccc4c(=O)n(CC5(O)CCN(C(=O)C6(C)CC6)CC5)cnc43)c2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RXHZFNSCJNWBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-26(7-8-26)25(35)31-12-9-27(36,10-13-31)17-32-18-28-23-22(24(32)34)6-11-33(23)21-5-3-4-19(14-21)20-15-29-30(2)16-20/h3-6,11,14-16,18,36H,7-10,12-13,17H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 486.58 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139427190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).