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

C25H23F2N5O4 — CID 71247557

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnco2)cc1F
InChIInChI=1S/C25H23F2N5O4/c1-34-21-3-2-14(8-19(21)27)23(22-12-28-13-36-22)32-24(33)15-9-18(26)17-11-29-25(31-20(17)10-15)30-16-4-6-35-7-5-16/h2-3,8-13,16,23H,4-7H2,1H3,(H,32,33)(H,29,30,31)/t23-/m0/s1
InChIKeyJZHTYSFEKDXGAH-QHCPKHFHSA-N
MW495.49 g/mol
LogP4.01
Rot. Bonds7

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247557) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247557
Molecular FormulaC25H23F2N5O4
Molecular Weight495.49 g/mol
Exact Mass495.17
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnco2)cc1F
InChIInChI=1S/C25H23F2N5O4/c1-34-21-3-2-14(8-19(21)27)23(22-12-28-13-36-22)32-24(33)15-9-18(26)17-11-29-25(31-20(17)10-15)30-16-4-6-35-7-5-16/h2-3,8-13,16,23H,4-7H2,1H3,(H,32,33)(H,29,30,31)/t23-/m0/s1
InChIKeyJZHTYSFEKDXGAH-QHCPKHFHSA-N
XLogP4.01
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide with MolForge

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Related Compounds

US11866436, Example 159
CID 169018110
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229
[2-Methoxy-6-(3-oxazol-5-yl-phenyl)-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 53324534
N-[5-[(furan-2-ylmethylamino)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76332292
1-[4-Methoxy-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
CID 121255719
1-[4-Ethoxy-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
CID 121255811
2-amino-8-methoxy-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]quinazoline-4-carboxamide
CID 122444983
US8653087, III-347
CID 68036111
US8653087, III-356
CID 68036124
N-[(S)-[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 117975094
US11866436, Example 158
CID 169018111
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-(pyrimidin-2-ylamino)-propionic acid
CID 44335993

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247557) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnco2)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is JZHTYSFEKDXGAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-34-21-3-2-14(8-19(21)27)23(22-12-28-13-36-22)32-24(33)15-9-18(26)17-11-29-25(31-20(17)10-15)30-16-4-6-35-7-5-16/h2-3,8-13,16,23H,4-7H2,1H3,(H,32,33)(H,29,30,31)/t23-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).