N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C26H23ClFN7O2 — CID 71529267

IUPACN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(C#N)c(Cl)c2)cn1
InChIInChI=1S/C26H23ClFN7O2/c1-35-14-18(12-31-35)24(15-2-3-16(11-29)21(27)8-15)34-25(36)17-9-22(28)20-13-30-26(33-23(20)10-17)32-19-4-6-37-7-5-19/h2-3,8-10,12-14,19,24H,4-7H2,1H3,(H,34,36)(H,30,32,33)/t24-/m0/s1
InChIKeyXAXCYAFNMFILNO-DEOSSOPVSA-N
MW519.97 g/mol
LogP4.14
Rot. Bonds6

About N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71529267) has the molecular formula C26H23ClFN7O2 and a molecular weight of 519.97 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71529267
Molecular FormulaC26H23ClFN7O2
Molecular Weight519.97 g/mol
Exact Mass519.16
IUPAC NameN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(C#N)c(Cl)c2)cn1
InChIInChI=1S/C26H23ClFN7O2/c1-35-14-18(12-31-35)24(15-2-3-16(11-29)21(27)8-15)34-25(36)17-9-22(28)20-13-30-26(33-23(20)10-17)32-19-4-6-37-7-5-19/h2-3,8-10,12-14,19,24H,4-7H2,1H3,(H,34,36)(H,30,32,33)/t24-/m0/s1
InChIKeyXAXCYAFNMFILNO-DEOSSOPVSA-N
XLogP4.14
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71529267) is N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(C#N)c(Cl)c2)cn1.
What is the InChIKey of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is XAXCYAFNMFILNO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c1-35-14-18(12-31-35)24(15-2-3-16(11-29)21(27)8-15)34-25(36)17-9-22(28)20-13-30-26(33-23(20)10-17)32-19-4-6-37-7-5-19/h2-3,8-10,12-14,19,24H,4-7H2,1H3,(H,34,36)(H,30,32,33)/t24-/m0/s1.
What are the key properties of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 519.97 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71529267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).