5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile

C27H26N8O3 — CID 121436980

IUPAC5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)cc2)cn1
InChIInChI=1S/C27H26N8O3/c28-13-20-3-4-21(14-29-20)32-19-5-7-22(8-6-19)35-24-23(15-31-35)26(37)34(17-30-24)16-27(38)9-11-33(12-10-27)25(36)18-1-2-18/h3-8,14-15,17-18,32,38H,1-2,9-12,16H2
InChIKeyUBVKVGUZCKMABU-UHFFFAOYSA-N
MW510.56 g/mol
LogP2.36
Rot. Bonds6

About 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile

5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile (PubChem CID 121436980) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile
PubChem CID121436980
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)cc2)cn1
InChIInChI=1S/C27H26N8O3/c28-13-20-3-4-21(14-29-20)32-19-5-7-22(8-6-19)35-24-23(15-31-35)26(37)34(17-30-24)16-27(38)9-11-33(12-10-27)25(36)18-1-2-18/h3-8,14-15,17-18,32,38H,1-2,9-12,16H2
InChIKeyUBVKVGUZCKMABU-UHFFFAOYSA-N
XLogP2.36
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-phenylurea
CID 121436042
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide
CID 121456847
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]pyridine-3-carboxamide
CID 121456993
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide
CID 121457281
1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436316
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435967
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-methylpyrazol-4-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435763
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide
CID 121456905
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2,4-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436567
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222145

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile (CID 121436980) is 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)cc2)cn1.
What is the InChIKey of 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile?
The InChIKey is UBVKVGUZCKMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c28-13-20-3-4-21(14-29-20)32-19-5-7-22(8-6-19)35-24-23(15-31-35)26(37)34(17-30-24)16-27(38)9-11-33(12-10-27)25(36)18-1-2-18/h3-8,14-15,17-18,32,38H,1-2,9-12,16H2.
What are the key properties of 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile?
5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile has a molecular weight of 510.56 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile is sourced from PubChem (CID 121436980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).