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

C25H35F4N5O3 — CID 44527811

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34FN5O.C2HF3O2/c1-6-8-16(4)26-23-27-17(5)12-21(29-23)28-20(11-15(2)3)22(30)25-14-18-9-7-10-19(24)13-18;3-2(4,5)1(6)7/h7,9-10,12-13,15-16,20H,6,8,11,14H2,1-5H3,(H,25,30)(H2,26,27,28,29);(H,6,7)/t16?,20-;/m0./s1
InChIKeyRPWUWLYRMVKSEK-NEXUVNJBSA-N
MW529.58 g/mol
LogP5.30
Rot. Bonds11

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

(2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527811) has the molecular formula C25H35F4N5O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527811
Molecular FormulaC25H35F4N5O3
Molecular Weight529.58 g/mol
Exact Mass529.27
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34FN5O.C2HF3O2/c1-6-8-16(4)26-23-27-17(5)12-21(29-23)28-20(11-15(2)3)22(30)25-14-18-9-7-10-19(24)13-18;3-2(4,5)1(6)7/h7,9-10,12-13,15-16,20H,6,8,11,14H2,1-5H3,(H,25,30)(H2,26,27,28,29);(H,6,7)/t16?,20-;/m0./s1
InChIKeyRPWUWLYRMVKSEK-NEXUVNJBSA-N
XLogP5.30
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]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)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (CID 44527811) is (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RPWUWLYRMVKSEK-NEXUVNJBSA-N. The full InChI is InChI=1S/C23H34FN5O.C2HF3O2/c1-6-8-16(4)26-23-27-17(5)12-21(29-23)28-20(11-15(2)3)22(30)25-14-18-9-7-10-19(24)13-18;3-2(4,5)1(6)7/h7,9-10,12-13,15-16,20H,6,8,11,14H2,1-5H3,(H,25,30)(H2,26,27,28,29);(H,6,7)/t16?,20-;/m0./s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.58 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).