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

C29H36F3N5O3 — CID 44527807

IUPAC(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O.C2HF3O2/c1-4-11-20(2)29-27-30-21(3)18-25(32-27)31-24(19-23-14-9-6-10-15-23)26(33)28-17-16-22-12-7-5-8-13-22;3-2(4,5)1(6)7/h5-10,12-15,18,20,24H,4,11,16-17,19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t20?,24-;/m0./s1
InChIKeyAERLTDPBXOGRRP-ZAXUKBGBSA-N
MW559.63 g/mol
LogP5.40
Rot. Bonds12

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

(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527807) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527807
Molecular FormulaC29H36F3N5O3
Molecular Weight559.63 g/mol
Exact Mass559.28
IUPAC Name(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O.C2HF3O2/c1-4-11-20(2)29-27-30-21(3)18-25(32-27)31-24(19-23-14-9-6-10-15-23)26(33)28-17-16-22-12-7-5-8-13-22;3-2(4,5)1(6)7/h5-10,12-15,18,20,24H,4,11,16-17,19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t20?,24-;/m0./s1
InChIKeyAERLTDPBXOGRRP-ZAXUKBGBSA-N
XLogP5.40
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;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)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527807) is (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)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]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AERLTDPBXOGRRP-ZAXUKBGBSA-N. The full InChI is InChI=1S/C27H35N5O.C2HF3O2/c1-4-11-20(2)29-27-30-21(3)18-25(32-27)31-24(19-23-14-9-6-10-15-23)26(33)28-17-16-22-12-7-5-8-13-22;3-2(4,5)1(6)7/h5-10,12-15,18,20,24H,4,11,16-17,19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t20?,24-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.63 g/mol, XLogP of 5.40, 12 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]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).