(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine

C25H25N5 — CID 70023723

IUPAC(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine
SMILESCc1cccc(-c2cnc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C25H25N5/c1-18-6-5-9-21(14-18)23-17-29-25(30-24(23)20-10-12-27-13-11-20)28-16-22(26)15-19-7-3-2-4-8-19/h2-14,17,22H,15-16,26H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyXPMCPFMKOICLQX-QFIPXVFZSA-N
MW395.51 g/mol
LogP4.50
Rot. Bonds7

About (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine

(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine (PubChem CID 70023723) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine
PubChem CID70023723
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine
SMILESCc1cccc(-c2cnc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C25H25N5/c1-18-6-5-9-21(14-18)23-17-29-25(30-24(23)20-10-12-27-13-11-20)28-16-22(26)15-19-7-3-2-4-8-19/h2-14,17,22H,15-16,26H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyXPMCPFMKOICLQX-QFIPXVFZSA-N
XLogP4.50
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine 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)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine (CID 70023723) is (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine is Cc1cccc(-c2cnc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1.
What is the InChIKey of (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is XPMCPFMKOICLQX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N5/c1-18-6-5-9-21(14-18)23-17-29-25(30-24(23)20-10-12-27-13-11-20)28-16-22(26)15-19-7-3-2-4-8-19/h2-14,17,22H,15-16,26H2,1H3,(H,28,29,30)/t22-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine?
(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 395.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 70023723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).