7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide

C24H20ClFN6O3 — CID 71172843

IUPAC7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCn1cc(NCc2ccc(F)c(Cl)c2)c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c21
InChIInChI=1S/C24H20ClFN6O3/c1-32-10-18(27-8-13-2-4-16(26)15(25)6-13)21-23(32)22(30-12-29-21)24(34)28-9-14-3-5-19-17(7-14)31-20(33)11-35-19/h2-7,10,12,27H,8-9,11H2,1H3,(H,28,34)(H,31,33)
InChIKeyZTMMRNMGFFYODI-UHFFFAOYSA-N
MW494.91 g/mol
LogP3.63
Rot. Bonds6

About 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 71172843) has the molecular formula C24H20ClFN6O3 and a molecular weight of 494.91 g/mol. Its IUPAC name is 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID71172843
Molecular FormulaC24H20ClFN6O3
Molecular Weight494.91 g/mol
Exact Mass494.13
IUPAC Name7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCn1cc(NCc2ccc(F)c(Cl)c2)c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c21
InChIInChI=1S/C24H20ClFN6O3/c1-32-10-18(27-8-13-2-4-16(26)15(25)6-13)21-23(32)22(30-12-29-21)24(34)28-9-14-3-5-19-17(7-14)31-20(33)11-35-19/h2-7,10,12,27H,8-9,11H2,1H3,(H,28,34)(H,31,33)
InChIKeyZTMMRNMGFFYODI-UHFFFAOYSA-N
XLogP3.63
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91046818
3-[(3-chloro-4-fluorobenzoyl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91195152
3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 158015491
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91477788
7-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802083
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123401
3-(cyclohexylmethylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59462042
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 71172843) is 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide is Cn1cc(NCc2ccc(F)c(Cl)c2)c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c21.
What is the InChIKey of 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is ZTMMRNMGFFYODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O3/c1-32-10-18(27-8-13-2-4-16(26)15(25)6-13)21-23(32)22(30-12-29-21)24(34)28-9-14-3-5-19-17(7-14)31-20(33)11-35-19/h2-7,10,12,27H,8-9,11H2,1H3,(H,28,34)(H,31,33).
What are the key properties of 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 494.91 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 71172843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).