1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C25H27F3N6O2 — CID 23653874

IUPAC1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CC[C@H](Nc2nc(N3CCNCC3)c3ccccc3n2)C1
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)36-19-7-5-17(6-8-19)15-22(35)34-12-9-18(16-34)30-24-31-21-4-2-1-3-20(21)23(32-24)33-13-10-29-11-14-33/h1-8,18,29H,9-16H2,(H,30,31,32)/t18-/m0/s1
InChIKeyAPYHTARSNGWWAU-SFHVURJKSA-N
MW500.53 g/mol
LogP3.19
Rot. Bonds6

About 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 23653874) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID23653874
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CC[C@H](Nc2nc(N3CCNCC3)c3ccccc3n2)C1
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)36-19-7-5-17(6-8-19)15-22(35)34-12-9-18(16-34)30-24-31-21-4-2-1-3-20(21)23(32-24)33-13-10-29-11-14-33/h1-8,18,29H,9-16H2,(H,30,31,32)/t18-/m0/s1
InChIKeyAPYHTARSNGWWAU-SFHVURJKSA-N
XLogP3.19
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 23653874) is 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)N1CC[C@H](Nc2nc(N3CCNCC3)c3ccccc3n2)C1.
What is the InChIKey of 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is APYHTARSNGWWAU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-25(27,28)36-19-7-5-17(6-8-19)15-22(35)34-12-9-18(16-34)30-24-31-21-4-2-1-3-20(21)23(32-24)33-13-10-29-11-14-33/h1-8,18,29H,9-16H2,(H,30,31,32)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 500.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 23653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).