1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C24H26F3N5O2 — CID 23653704

IUPAC1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cccc2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc(N(C)C)c12
InChIInChI=1S/C24H26F3N5O2/c1-15-5-4-6-19-21(15)22(31(2)3)30-23(29-19)28-17-11-12-32(14-17)20(33)13-16-7-9-18(10-8-16)34-24(25,26)27/h4-10,17H,11-14H2,1-3H3,(H,28,29,30)/t17-/m0/s1
InChIKeyBCNVDNYHIRDTMI-KRWDZBQOSA-N
MW473.50 g/mol
LogP4.16
Rot. Bonds6

About 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 23653704) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID23653704
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cccc2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc(N(C)C)c12
InChIInChI=1S/C24H26F3N5O2/c1-15-5-4-6-19-21(15)22(31(2)3)30-23(29-19)28-17-11-12-32(14-17)20(33)13-16-7-9-18(10-8-16)34-24(25,26)27/h4-10,17H,11-14H2,1-3H3,(H,28,29,30)/t17-/m0/s1
InChIKeyBCNVDNYHIRDTMI-KRWDZBQOSA-N
XLogP4.16
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653703
1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 67442096
1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653874
2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 159015414
tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 67443015
(3R)-N,N-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidine-3-carboxamide
CID 52539875
1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 16750539
N-[1-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 171683146
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87996448
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 23653704) is 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is Cc1cccc2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc(N(C)C)c12.
What is the InChIKey of 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is BCNVDNYHIRDTMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-15-5-4-6-19-21(15)22(31(2)3)30-23(29-19)28-17-11-12-32(14-17)20(33)13-16-7-9-18(10-8-16)34-24(25,26)27/h4-10,17H,11-14H2,1-3H3,(H,28,29,30)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 473.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 23653704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).