methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate

C22H18ClFN6O3 — CID 70947798

IUPACmethyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C22H18ClFN6O3/c1-33-22(32)14-5-2-12(3-6-14)9-25-20-18-17(29-30-20)19(28-11-27-18)21(31)26-10-13-4-7-16(24)15(23)8-13/h2-8,11H,9-10H2,1H3,(H,26,31)(H2,25,29,30)
InChIKeyCVGQSLKTIKYLPN-UHFFFAOYSA-N
MW468.88 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate

methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate (PubChem CID 70947798) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
PubChem CID70947798
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC Namemethyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C22H18ClFN6O3/c1-33-22(32)14-5-2-12(3-6-14)9-25-20-18-17(29-30-20)19(28-11-27-18)21(31)26-10-13-4-7-16(24)15(23)8-13/h2-8,11H,9-10H2,1H3,(H,26,31)(H2,25,29,30)
InChIKeyCVGQSLKTIKYLPN-UHFFFAOYSA-N
XLogP3.47
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate with MolForge

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Related Compounds

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
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461416
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[2-(3-methoxyphenyl)acetyl]amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91404511
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
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
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 90902696

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate (CID 70947798) is methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1.
What is the InChIKey of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate?
The InChIKey is CVGQSLKTIKYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c1-33-22(32)14-5-2-12(3-6-14)9-25-20-18-17(29-30-20)19(28-11-27-18)21(31)26-10-13-4-7-16(24)15(23)8-13/h2-8,11H,9-10H2,1H3,(H,26,31)(H2,25,29,30).
What are the key properties of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate?
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate has a molecular weight of 468.88 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate is sourced from PubChem (CID 70947798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).