(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid

C27H32F3N5O3 — CID 44527809

IUPAC(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O.C2HF3O2/c1-4-11-18(2)26-25-27-19(3)16-23(30-25)29-22(17-20-12-7-5-8-13-20)24(31)28-21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-16,18,22H,4,11,17H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t18?,22-;/m0./s1
InChIKeyGLWCZRPISVOKBL-KJIPLLCSSA-N
MW531.58 g/mol
LogP5.68
Rot. Bonds10

About (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527809) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527809
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O.C2HF3O2/c1-4-11-18(2)26-25-27-19(3)16-23(30-25)29-22(17-20-12-7-5-8-13-20)24(31)28-21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-16,18,22H,4,11,17H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t18?,22-;/m0./s1
InChIKeyGLWCZRPISVOKBL-KJIPLLCSSA-N
XLogP5.68
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527809) is (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLWCZRPISVOKBL-KJIPLLCSSA-N. The full InChI is InChI=1S/C25H31N5O.C2HF3O2/c1-4-11-18(2)26-25-27-19(3)16-23(30-25)29-22(17-20-12-7-5-8-13-20)24(31)28-21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-16,18,22H,4,11,17H2,1-3H3,(H,28,31)(H2,26,27,29,30);(H,6,7)/t18?,22-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.58 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).