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

C26H26ClFN6O3 — CID 71529268

IUPACN-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1Cl
InChIInChI=1S/C26H26ClFN6O3/c1-34-14-17(12-30-34)24(15-3-4-23(36-2)20(27)9-15)33-25(35)16-10-21(28)19-13-29-26(32-22(19)11-16)31-18-5-7-37-8-6-18/h3-4,9-14,18,24H,5-8H2,1-2H3,(H,33,35)(H,29,31,32)/t24-/m0/s1
InChIKeyMHIAOZLCIJNPAQ-DEOSSOPVSA-N
MW524.98 g/mol
LogP4.27
Rot. Bonds7

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

N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71529268) has the molecular formula C26H26ClFN6O3 and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71529268
Molecular FormulaC26H26ClFN6O3
Molecular Weight524.98 g/mol
Exact Mass524.17
IUPAC NameN-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1Cl
InChIInChI=1S/C26H26ClFN6O3/c1-34-14-17(12-30-34)24(15-3-4-23(36-2)20(27)9-15)33-25(35)16-10-21(28)19-13-29-26(32-22(19)11-16)31-18-5-7-37-8-6-18/h3-4,9-14,18,24H,5-8H2,1-2H3,(H,33,35)(H,29,31,32)/t24-/m0/s1
InChIKeyMHIAOZLCIJNPAQ-DEOSSOPVSA-N
XLogP4.27
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US11866436, Example 3
CID 164915267
N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529421
N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529120
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529471
N-[(S)-[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 117975094
US11866436, Example 148
CID 164914976
US11866436, Example 152
CID 164915294
4-methoxy-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide
CID 162677150
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71246640
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71246807
N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
CID 71247125
2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71247127

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71529268) is N-[(S)-(3-chloro-4-methoxyphenyl)-(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-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1Cl.
What is the InChIKey of N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is MHIAOZLCIJNPAQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-34-14-17(12-30-34)24(15-3-4-23(36-2)20(27)9-15)33-25(35)16-10-21(28)19-13-29-26(32-22(19)11-16)31-18-5-7-37-8-6-18/h3-4,9-14,18,24H,5-8H2,1-2H3,(H,33,35)(H,29,31,32)/t24-/m0/s1.
What are the key properties of N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(3-chloro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 524.98 g/mol, XLogP of 4.27, 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]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71529268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).