N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide

C25H25F4N5O3S — CID 143579739

IUPACN-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESC=Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(N4CCOCC4)c3c2)c(F)cc1NS(C)=O
InChIInChI=1S/C25H25F4N5O3S/c1-4-15-11-17(19(26)13-21(15)33-38(3)36)14(2)30-23(35)16-5-6-20-18(12-16)22(34-7-9-37-10-8-34)32-24(31-20)25(27,28)29/h4-6,11-14,33H,1,7-10H2,2-3H3,(H,30,35)/t14-,38?/m1/s1
InChIKeyVDNMGZIEAAXKGA-PCKYFUJQSA-N
MW551.57 g/mol
LogP4.46
Rot. Bonds7

About N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide

N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide (PubChem CID 143579739) has the molecular formula C25H25F4N5O3S and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide
PubChem CID143579739
Molecular FormulaC25H25F4N5O3S
Molecular Weight551.57 g/mol
Exact Mass551.16
IUPAC NameN-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESC=Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(N4CCOCC4)c3c2)c(F)cc1NS(C)=O
InChIInChI=1S/C25H25F4N5O3S/c1-4-15-11-17(19(26)13-21(15)33-38(3)36)14(2)30-23(35)16-5-6-20-18(12-16)22(34-7-9-37-10-8-34)32-24(31-20)25(27,28)29/h4-6,11-14,33H,1,7-10H2,2-3H3,(H,30,35)/t14-,38?/m1/s1
InChIKeyVDNMGZIEAAXKGA-PCKYFUJQSA-N
XLogP4.46
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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3-[4-[3-(Morpholine-4-carbonyl)anilino]quinazolin-6-yl]-5-(trifluoromethyl)benzamide
CID 137644139
Quinespar
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N-(4-((4-(dimethylamino)quinazolin-2-yl)amino)cyclohexyl)-3,4-difluorobenzamide
CID 9934033
N-(2-methoxyethyl)-4-{[6-(4-methylpyridin-3-yl)quinazolin-2-yl]amino}benzamide
CID 24986335
N-[4-(4-Dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-2-fluoro-benzamide
CID 44390707
N-[4-(4-Dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-3-trifluoromethyl-benzamide
CID 44390710
N-[4-(4-Dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-3-fluoro-benzamide
CID 44390713
N-[4-(4-Dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-4-fluoro-benzamide
CID 44390742

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide (CID 143579739) is N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide is C=Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(N4CCOCC4)c3c2)c(F)cc1NS(C)=O.
What is the InChIKey of N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide?
The InChIKey is VDNMGZIEAAXKGA-PCKYFUJQSA-N. The full InChI is InChI=1S/C25H25F4N5O3S/c1-4-15-11-17(19(26)13-21(15)33-38(3)36)14(2)30-23(35)16-5-6-20-18(12-16)22(34-7-9-37-10-8-34)32-24(31-20)25(27,28)29/h4-6,11-14,33H,1,7-10H2,2-3H3,(H,30,35)/t14-,38?/m1/s1.
What are the key properties of N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide?
N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide is sourced from PubChem (CID 143579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).