N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C23H19ClFN7O2 — CID 59461510

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESC=C1COc2ccc(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)cc2N1
InChIInChI=1S/C23H19ClFN7O2/c1-12-10-34-18-5-3-14(7-17(18)30-12)8-26-22-20-19(31-32-22)21(29-11-28-20)23(33)27-9-13-2-4-16(25)15(24)6-13/h2-7,11,30H,1,8-10H2,(H,27,33)(H2,26,31,32)
InChIKeyZPSBQCZZINECSA-UHFFFAOYSA-N
MW479.90 g/mol
LogP4.01
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461510) has the molecular formula C23H19ClFN7O2 and a molecular weight of 479.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59461510
Molecular FormulaC23H19ClFN7O2
Molecular Weight479.90 g/mol
Exact Mass479.13
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESC=C1COc2ccc(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)cc2N1
InChIInChI=1S/C23H19ClFN7O2/c1-12-10-34-18-5-3-14(7-17(18)30-12)8-26-22-20-19(31-32-22)21(29-11-28-20)23(33)27-9-13-2-4-16(25)15(24)6-13/h2-7,11,30H,1,8-10H2,(H,27,33)(H2,26,31,32)
InChIKeyZPSBQCZZINECSA-UHFFFAOYSA-N
XLogP4.01
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461510) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C1COc2ccc(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(Cl)c5)ncnc34)cc2N1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is ZPSBQCZZINECSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O2/c1-12-10-34-18-5-3-14(7-17(18)30-12)8-26-22-20-19(31-32-22)21(29-11-28-20)23(33)27-9-13-2-4-16(25)15(24)6-13/h2-7,11,30H,1,8-10H2,(H,27,33)(H2,26,31,32).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 479.90 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-methylidene-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).