[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid

C27H34N6O5 — CID 139415076

IUPAC[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCC4CCC4)CC3)cnc2c1-c1ccc(CNC(=O)O)cc1
InChIInChI=1S/C27H34N6O5/c1-31-24(20-8-5-19(6-9-20)15-28-26(36)37)22-23(30-31)25(35)33(17-29-22)16-27(38)11-13-32(14-12-27)21(34)10-7-18-3-2-4-18/h5-6,8-9,17-18,28,38H,2-4,7,10-16H2,1H3,(H,36,37)
InChIKeyHKAHKTANAVYGDQ-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.50
Rot. Bonds8

About [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid

[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid (PubChem CID 139415076) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid
PubChem CID139415076
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCC4CCC4)CC3)cnc2c1-c1ccc(CNC(=O)O)cc1
InChIInChI=1S/C27H34N6O5/c1-31-24(20-8-5-19(6-9-20)15-28-26(36)37)22-23(30-31)25(35)33(17-29-22)16-27(38)11-13-32(14-12-27)21(34)10-7-18-3-2-4-18/h5-6,8-9,17-18,28,38H,2-4,7,10-16H2,1H3,(H,36,37)
InChIKeyHKAHKTANAVYGDQ-UHFFFAOYSA-N
XLogP2.50
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
CID 134451348
6-[[1-(3,3-dicyclopropylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451486
3-[4-(1-aminocyclobutyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414738
3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451446
tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166556096
3-[4-[(1R)-1-aminoethyl]phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414846
3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide
CID 166555323
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
CID 134451364
methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate
CID 162651617
N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide
CID 166555029
5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide
CID 166555256
tert-butyl N-[[4-[6-[[1-[(4-chloro-1H-indol-7-yl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
CID 166664357

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid (CID 139415076) is [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCC4CCC4)CC3)cnc2c1-c1ccc(CNC(=O)O)cc1.
What is the InChIKey of [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid?
The InChIKey is HKAHKTANAVYGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-31-24(20-8-5-19(6-9-20)15-28-26(36)37)22-23(30-31)25(35)33(17-29-22)16-27(38)11-13-32(14-12-27)21(34)10-7-18-3-2-4-18/h5-6,8-9,17-18,28,38H,2-4,7,10-16H2,1H3,(H,36,37).
What are the key properties of [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid?
[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid has a molecular weight of 522.61 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 139415076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).