3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

C29H30F3N5O — CID 22091792

IUPAC3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCC(C)N[C@H](CNc1nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c(=O)n1C)Cc1ccccc1
InChIInChI=1S/C29H30F3N5O/c1-19(2)35-24(16-20-8-5-4-6-9-20)18-34-28-36-26(21-12-14-33-15-13-21)25(27(38)37(28)3)22-10-7-11-23(17-22)29(30,31)32/h4-15,17,19,24,35H,16,18H2,1-3H3,(H,34,36)/t24-/m0/s1
InChIKeyVCHGETFQSXBAGF-DEOSSOPVSA-N
MW521.59 g/mol
LogP5.55
Rot. Bonds9

About 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 22091792) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID22091792
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCC(C)N[C@H](CNc1nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c(=O)n1C)Cc1ccccc1
InChIInChI=1S/C29H30F3N5O/c1-19(2)35-24(16-20-8-5-4-6-9-20)18-34-28-36-26(21-12-14-33-15-13-21)25(27(38)37(28)3)22-10-7-11-23(17-22)29(30,31)32/h4-15,17,19,24,35H,16,18H2,1-3H3,(H,34,36)/t24-/m0/s1
InChIKeyVCHGETFQSXBAGF-DEOSSOPVSA-N
XLogP5.55
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 22091792) is 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is CC(C)N[C@H](CNc1nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c(=O)n1C)Cc1ccccc1.
What is the InChIKey of 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is VCHGETFQSXBAGF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-19(2)35-24(16-20-8-5-4-6-9-20)18-34-28-36-26(21-12-14-33-15-13-21)25(27(38)37(28)3)22-10-7-11-23(17-22)29(30,31)32/h4-15,17,19,24,35H,16,18H2,1-3H3,(H,34,36)/t24-/m0/s1.
What are the key properties of 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 521.59 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 22091792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).