3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H24ClFN6O2 — CID 59461416

IUPAC3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)C1CCC(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)CC1
InChIInChI=1S/C22H24ClFN6O2/c1-12(31)15-5-2-13(3-6-15)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-4-7-17(24)16(23)8-14/h4,7-8,11,13,15H,2-3,5-6,9-10H2,1H3,(H,26,32)(H2,25,29,30)
InChIKeyVFSCQBAOJPOOGP-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.88
Rot. Bonds7

About 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461416) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59461416
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)C1CCC(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)CC1
InChIInChI=1S/C22H24ClFN6O2/c1-12(31)15-5-2-13(3-6-15)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-4-7-17(24)16(23)8-14/h4,7-8,11,13,15H,2-3,5-6,9-10H2,1H3,(H,26,32)(H2,25,29,30)
InChIKeyVFSCQBAOJPOOGP-UHFFFAOYSA-N
XLogP3.88
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[2-(3-methoxyphenyl)acetyl]amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91404511
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91477788
3-(cyclohexylmethylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59462042
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 161045231
4-chloro-2-(cyclopropylmethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]pyridine-3-carboxamide;4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxypropylamino)pyridine-3-carboxamide;ethane
CID 144727907
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
CID 91042089

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461416) is 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)C1CCC(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)CC1.
What is the InChIKey of 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is VFSCQBAOJPOOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-12(31)15-5-2-13(3-6-15)9-25-21-19-18(29-30-21)20(28-11-27-19)22(32)26-10-14-4-7-17(24)16(23)8-14/h4,7-8,11,13,15H,2-3,5-6,9-10H2,1H3,(H,26,32)(H2,25,29,30).
What are the key properties of 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).