N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide

C25H23ClF2N6O2 — CID 123399407

IUPACN-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
SMILESCn1ncc(CNC(=O)c2ccc3cnc(NC4CCOCC4F)nc3c2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H23ClF2N6O2/c1-34-23(14-4-5-18(26)19(27)8-14)17(12-31-34)11-29-24(35)15-2-3-16-10-30-25(33-22(16)9-15)32-21-6-7-36-13-20(21)28/h2-5,8-10,12,20-21H,6-7,11,13H2,1H3,(H,29,35)(H,30,32,33)
InChIKeyNWZUDWMZFJYLFV-UHFFFAOYSA-N
MW512.95 g/mol
LogP4.29
Rot. Bonds6

About N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide

N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide (PubChem CID 123399407) has the molecular formula C25H23ClF2N6O2 and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
PubChem CID123399407
Molecular FormulaC25H23ClF2N6O2
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC NameN-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
SMILESCn1ncc(CNC(=O)c2ccc3cnc(NC4CCOCC4F)nc3c2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H23ClF2N6O2/c1-34-23(14-4-5-18(26)19(27)8-14)17(12-31-34)11-29-24(35)15-2-3-16-10-30-25(33-22(16)9-15)32-21-6-7-36-13-20(21)28/h2-5,8-10,12,20-21H,6-7,11,13H2,1H3,(H,29,35)(H,30,32,33)
InChIKeyNWZUDWMZFJYLFV-UHFFFAOYSA-N
XLogP4.29
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766
[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate
CID 118363891
[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate
CID 118363890
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71528855
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
CID 71247429
2-[(4-hydroxycyclohexyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinazoline-7-carboxamide
CID 58082159
N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[[(3S,4S)-3-fluorooxan-4-yl]amino]isoquinoline-6-carboxamide
CID 86712016
2-[(4-hydroxycyclohexyl)amino]-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 58082640
4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide
CID 176665098
5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688868
2-(cyclohexylamino)-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)quinazoline-7-carboxamide
CID 143569798
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 106032758

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide (CID 123399407) is N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide is Cn1ncc(CNC(=O)c2ccc3cnc(NC4CCOCC4F)nc3c2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide?
The InChIKey is NWZUDWMZFJYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c1-34-23(14-4-5-18(26)19(27)8-14)17(12-31-34)11-29-24(35)15-2-3-16-10-30-25(33-22(16)9-15)32-21-6-7-36-13-20(21)28/h2-5,8-10,12,20-21H,6-7,11,13H2,1H3,(H,29,35)(H,30,32,33).
What are the key properties of N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide?
N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide has a molecular weight of 512.95 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 123399407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).