3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H17ClFN7O3 — CID 91090085

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NCc5ccc(F)c(Cl)c5)n[nH]c34)cc21
InChIInChI=1S/C22H17ClFN7O3/c1-31-15-7-12(3-5-16(15)34-22(31)33)9-26-21(32)19-17-18(27-10-28-19)20(30-29-17)25-8-11-2-4-14(24)13(23)6-11/h2-7,10H,8-9H2,1H3,(H,26,32)(H2,25,29,30)
InChIKeyKVHWABAOOHCBLJ-UHFFFAOYSA-N
MW481.88 g/mol
LogP3.13
Rot. Bonds6

About 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 91090085) has the molecular formula C22H17ClFN7O3 and a molecular weight of 481.88 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID91090085
Molecular FormulaC22H17ClFN7O3
Molecular Weight481.88 g/mol
Exact Mass481.11
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NCc5ccc(F)c(Cl)c5)n[nH]c34)cc21
InChIInChI=1S/C22H17ClFN7O3/c1-31-15-7-12(3-5-16(15)34-22(31)33)9-26-21(32)19-17-18(27-10-28-19)20(30-29-17)25-8-11-2-4-14(24)13(23)6-11/h2-7,10H,8-9H2,1H3,(H,26,32)(H2,25,29,30)
InChIKeyKVHWABAOOHCBLJ-UHFFFAOYSA-N
XLogP3.13
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 91090085) is 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is Cn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NCc5ccc(F)c(Cl)c5)n[nH]c34)cc21.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is KVHWABAOOHCBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O3/c1-31-15-7-12(3-5-16(15)34-22(31)33)9-26-21(32)19-17-18(27-10-28-19)20(30-29-17)25-8-11-2-4-14(24)13(23)6-11/h2-7,10H,8-9H2,1H3,(H,26,32)(H2,25,29,30).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 481.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91090085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).