N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C25H24ClFN6O2 — CID 71528855

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31)/t23-/m0/s1
InChIKeyOZPDXPIOCLPNAM-QHCPKHFHSA-N
MW494.96 g/mol
LogP4.27
Rot. Bonds6

About N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71528855) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71528855
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31)/t23-/m0/s1
InChIKeyOZPDXPIOCLPNAM-QHCPKHFHSA-N
XLogP4.27
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide with MolForge

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634732
N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529267
N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529268
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529471
N-(3-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide
CID 162643290
3-fluoro-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide
CID 162663808
N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide
CID 162676426
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198323
N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247182
N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247377
5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247463
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71247559

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71528855) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1cc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is OZPDXPIOCLPNAM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31)/t23-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71528855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).