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

C26H24ClN7O2 — CID 71247182

IUPACN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(C#N)c(Cl)c2)cn1
InChIInChI=1S/C26H24ClN7O2/c1-34-15-20(14-30-34)24(16-2-4-18(12-28)22(27)10-16)33-25(35)17-3-5-19-13-29-26(32-23(19)11-17)31-21-6-8-36-9-7-21/h2-5,10-11,13-15,21,24H,6-9H2,1H3,(H,33,35)(H,29,31,32)/t24-/m0/s1
InChIKeyJHMMJBUHPMTDLH-DEOSSOPVSA-N
MW501.98 g/mol
LogP4.00
Rot. Bonds6

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

N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247182) has the molecular formula C26H24ClN7O2 and a molecular weight of 501.98 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247182
Molecular FormulaC26H24ClN7O2
Molecular Weight501.98 g/mol
Exact Mass501.17
IUPAC NameN-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(C#N)c(Cl)c2)cn1
InChIInChI=1S/C26H24ClN7O2/c1-34-15-20(14-30-34)24(16-2-4-18(12-28)22(27)10-16)33-25(35)17-3-5-19-13-29-26(32-23(19)11-17)31-21-6-8-36-9-7-21/h2-5,10-11,13-15,21,24H,6-9H2,1H3,(H,33,35)(H,29,31,32)/t24-/m0/s1
InChIKeyJHMMJBUHPMTDLH-DEOSSOPVSA-N
XLogP4.00
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247182) is N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1cc([C@@H](NC(=O)c2ccc3cnc(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]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is JHMMJBUHPMTDLH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClN7O2/c1-34-15-20(14-30-34)24(16-2-4-18(12-28)22(27)10-16)33-25(35)17-3-5-19-13-29-26(32-23(19)11-17)31-21-6-8-36-9-7-21/h2-5,10-11,13-15,21,24H,6-9H2,1H3,(H,33,35)(H,29,31,32)/t24-/m0/s1.
What are the key properties of N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(3-chloro-4-cyanophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 501.98 g/mol, XLogP of 4.00, 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]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).