(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid

C27H38F3N5O3 — CID 44527714

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H37N5O.C2HF3O2/c1-19(2)17-22(24(31)26-15-13-20-9-5-3-6-10-20)29-23-14-16-27-25(30-23)28-18-21-11-7-4-8-12-21;3-2(4,5)1(6)7/h3,5-6,9-10,14,16,19,21-22H,4,7-8,11-13,15,17-18H2,1-2H3,(H,26,31)(H2,27,28,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyNPNPPTADJXBBKQ-FTBISJDPSA-N
MW537.63 g/mol
LogP5.29
Rot. Bonds11

About (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527714) has the molecular formula C27H38F3N5O3 and a molecular weight of 537.63 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527714
Molecular FormulaC27H38F3N5O3
Molecular Weight537.63 g/mol
Exact Mass537.29
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H37N5O.C2HF3O2/c1-19(2)17-22(24(31)26-15-13-20-9-5-3-6-10-20)29-23-14-16-27-25(30-23)28-18-21-11-7-4-8-12-21;3-2(4,5)1(6)7/h3,5-6,9-10,14,16,19,21-22H,4,7-8,11-13,15,17-18H2,1-2H3,(H,26,31)(H2,27,28,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyNPNPPTADJXBBKQ-FTBISJDPSA-N
XLogP5.29
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;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-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44527714) is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)NCCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NPNPPTADJXBBKQ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H37N5O.C2HF3O2/c1-19(2)17-22(24(31)26-15-13-20-9-5-3-6-10-20)29-23-14-16-27-25(30-23)28-18-21-11-7-4-8-12-21;3-2(4,5)1(6)7/h3,5-6,9-10,14,16,19,21-22H,4,7-8,11-13,15,17-18H2,1-2H3,(H,26,31)(H2,27,28,29,30);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.63 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).