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

C26H27ClN6O3 — CID 71529120

IUPACN-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1Cl
InChIInChI=1S/C26H27ClN6O3/c1-33-15-19(14-29-33)24(16-5-6-23(35-2)21(27)11-16)32-25(34)17-3-4-18-13-28-26(31-22(18)12-17)30-20-7-9-36-10-8-20/h3-6,11-15,20,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/m0/s1
InChIKeyLZHGVCWCMKIINY-DEOSSOPVSA-N
MW506.99 g/mol
LogP4.14
Rot. Bonds7

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

N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71529120) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71529120
Molecular FormulaC26H27ClN6O3
Molecular Weight506.99 g/mol
Exact Mass506.18
IUPAC NameN-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1Cl
InChIInChI=1S/C26H27ClN6O3/c1-33-15-19(14-29-33)24(16-5-6-23(35-2)21(27)11-16)32-25(34)17-3-4-18-13-28-26(31-22(18)12-17)30-20-7-9-36-10-8-20/h3-6,11-15,20,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/m0/s1
InChIKeyLZHGVCWCMKIINY-DEOSSOPVSA-N
XLogP4.14
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.14
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-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71529120) is N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1Cl.
What is the InChIKey of N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is LZHGVCWCMKIINY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-33-15-19(14-29-33)24(16-5-6-23(35-2)21(27)11-16)32-25(34)17-3-4-18-13-28-26(31-22(18)12-17)30-20-7-9-36-10-8-20/h3-6,11-15,20,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/m0/s1.
What are the key properties of N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 4.14, 7 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-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71529120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).