(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C30H31F3N6O4 — CID 44527768

IUPAC(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccccn3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O2.C2HF3O2/c1-20-18-26(34-28(31-20)30-17-15-22-10-6-7-16-29-22)33-25(19-21-8-4-3-5-9-21)27(35)32-23-11-13-24(36-2)14-12-23;3-2(4,5)1(6)7/h3-14,16,18,25H,15,17,19H2,1-2H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t25-;/m0./s1
InChIKeyIJNXIGWWQAJPOW-UQIIZPHYSA-N
MW596.61 g/mol
LogP5.14
Rot. Bonds11

About (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527768) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527768
Molecular FormulaC30H31F3N6O4
Molecular Weight596.61 g/mol
Exact Mass596.24
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccccn3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O2.C2HF3O2/c1-20-18-26(34-28(31-20)30-17-15-22-10-6-7-16-29-22)33-25(19-21-8-4-3-5-9-21)27(35)32-23-11-13-24(36-2)14-12-23;3-2(4,5)1(6)7/h3-14,16,18,25H,15,17,19H2,1-2H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t25-;/m0./s1
InChIKeyIJNXIGWWQAJPOW-UQIIZPHYSA-N
XLogP5.14
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527768) is (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccccn3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is IJNXIGWWQAJPOW-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H30N6O2.C2HF3O2/c1-20-18-26(34-28(31-20)30-17-15-22-10-6-7-16-29-22)33-25(19-21-8-4-3-5-9-21)27(35)32-23-11-13-24(36-2)14-12-23;3-2(4,5)1(6)7/h3-14,16,18,25H,15,17,19H2,1-2H3,(H,32,35)(H2,30,31,33,34);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.61 g/mol, XLogP of 5.14, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).