3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide

C23H29N7O2 — CID 135867306

IUPAC3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)N2CC(c3nc4c(cnn4C4CCCCC4)c(=O)[nH]3)C2)cc1
InChIInChI=1S/C23H29N7O2/c1-28(2)17-10-8-16(9-11-17)25-23(32)29-13-15(14-29)20-26-21-19(22(31)27-20)12-24-30(21)18-6-4-3-5-7-18/h8-12,15,18H,3-7,13-14H2,1-2H3,(H,25,32)(H,26,27,31)
InChIKeyWLMBPDBCSGIOEU-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.32
Rot. Bonds4

About 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide

3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide (PubChem CID 135867306) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide
PubChem CID135867306
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)N2CC(c3nc4c(cnn4C4CCCCC4)c(=O)[nH]3)C2)cc1
InChIInChI=1S/C23H29N7O2/c1-28(2)17-10-8-16(9-11-17)25-23(32)29-13-15(14-29)20-26-21-19(22(31)27-20)12-24-30(21)18-6-4-3-5-7-18/h8-12,15,18H,3-7,13-14H2,1-2H3,(H,25,32)(H,26,27,31)
InChIKeyWLMBPDBCSGIOEU-UHFFFAOYSA-N
XLogP3.32
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-6-[1-(5-phenyl-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135867297
1-cyclopentyl-6-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136627768
1-cyclopentyl-6-[[(2R)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 155539455
1-cyclopentyl-6-[(2-hydroxyethylamino)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137002480
[1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid
CID 137002493
6-[1-[(2R,4R)-1,2-dimethylpiperidine-4-carbonyl]azetidin-3-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166384302
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 1440839
1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100399
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 109150257
methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate
CID 136959456
6-(4-methylpyrrolidin-3-yl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136959572
6-[1-[1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 173135107

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide?
The IUPAC name of 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide (CID 135867306) is 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide?
The canonical SMILES for 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide is CN(C)c1ccc(NC(=O)N2CC(c3nc4c(cnn4C4CCCCC4)c(=O)[nH]3)C2)cc1.
What is the InChIKey of 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide?
The InChIKey is WLMBPDBCSGIOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-28(2)17-10-8-16(9-11-17)25-23(32)29-13-15(14-29)20-26-21-19(22(31)27-20)12-24-30(21)18-6-4-3-5-7-18/h8-12,15,18H,3-7,13-14H2,1-2H3,(H,25,32)(H,26,27,31).
What are the key properties of 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide?
3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(dimethylamino)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 135867306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).