methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate

C21H17ClFN7O3 — CID 59461695

IUPACmethyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)nc1
InChIInChI=1S/C21H17ClFN7O3/c1-33-21(32)12-3-4-13(24-8-12)9-25-19-17-16(29-30-19)18(28-10-27-17)20(31)26-7-11-2-5-15(23)14(22)6-11/h2-6,8,10H,7,9H2,1H3,(H,26,31)(H2,25,29,30)
InChIKeyXTVOMAJSODZQSB-UHFFFAOYSA-N
MW469.86 g/mol
LogP2.87
Rot. Bonds7

About methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate

methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate (PubChem CID 59461695) has the molecular formula C21H17ClFN7O3 and a molecular weight of 469.86 g/mol. Its IUPAC name is methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate
PubChem CID59461695
Molecular FormulaC21H17ClFN7O3
Molecular Weight469.86 g/mol
Exact Mass469.11
IUPAC Namemethyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)nc1
InChIInChI=1S/C21H17ClFN7O3/c1-33-21(32)12-3-4-13(24-8-12)9-25-19-17-16(29-30-19)18(28-10-27-17)20(31)26-7-11-2-5-15(23)14(22)6-11/h2-6,8,10H,7,9H2,1H3,(H,26,31)(H2,25,29,30)
InChIKeyXTVOMAJSODZQSB-UHFFFAOYSA-N
XLogP2.87
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate (CID 59461695) is methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)nc1.
What is the InChIKey of methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is XTVOMAJSODZQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O3/c1-33-21(32)12-3-4-13(24-8-12)9-25-19-17-16(29-30-19)18(28-10-27-17)20(31)26-7-11-2-5-15(23)14(22)6-11/h2-6,8,10H,7,9H2,1H3,(H,26,31)(H2,25,29,30).
What are the key properties of methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate?
methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 469.86 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59461695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).