(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

C27H39F3N6O3 — CID 44527783

IUPAC(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](CCCN)Nc2nc(NCC3CCCCC3)ncc2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N6O.C2HF3O2/c1-18-10-12-21(13-11-18)16-27-24(32)22(9-6-14-26)30-23-19(2)15-28-25(31-23)29-17-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h10-13,15,20,22H,3-9,14,16-17,26H2,1-2H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t22-;/m0./s1
InChIKeyUBLPDBSYZHUGPU-FTBISJDPSA-N
MW552.64 g/mol
LogP4.55
Rot. Bonds11

About (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527783) has the molecular formula C27H39F3N6O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527783
Molecular FormulaC27H39F3N6O3
Molecular Weight552.64 g/mol
Exact Mass552.30
IUPAC Name(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](CCCN)Nc2nc(NCC3CCCCC3)ncc2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N6O.C2HF3O2/c1-18-10-12-21(13-11-18)16-27-24(32)22(9-6-14-26)30-23-19(2)15-28-25(31-23)29-17-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h10-13,15,20,22H,3-9,14,16-17,26H2,1-2H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t22-;/m0./s1
InChIKeyUBLPDBSYZHUGPU-FTBISJDPSA-N
XLogP4.55
TPSA142.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]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)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (CID 44527783) is (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)[C@H](CCCN)Nc2nc(NCC3CCCCC3)ncc2C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBLPDBSYZHUGPU-FTBISJDPSA-N. The full InChI is InChI=1S/C25H38N6O.C2HF3O2/c1-18-10-12-21(13-11-18)16-27-24(32)22(9-6-14-26)30-23-19(2)15-28-25(31-23)29-17-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h10-13,15,20,22H,3-9,14,16-17,26H2,1-2H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[2-(cyclohexylmethylamino)-5-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).