(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine

C31H30Cl2N6 — CID 71602694

IUPAC(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc3ccccc3n2)c2ccccc2)c1Cl
InChIInChI=1S/C31H30Cl2N6/c1-21-29(33)31(39-30(37-21)27-17-15-24(32)19-35-27)36-20-28(22-9-3-2-4-10-22)34-18-8-7-12-25-16-14-23-11-5-6-13-26(23)38-25/h2-6,9-11,13-17,19,28,34H,7-8,12,18,20H2,1H3,(H,36,37,39)/t28-/m0/s1
InChIKeyQSHFFYGHXXOIKZ-NDEPHWFRSA-N
MW557.53 g/mol
LogP7.47
Rot. Bonds11

About (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine

(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine (PubChem CID 71602694) has the molecular formula C31H30Cl2N6 and a molecular weight of 557.53 g/mol. Its IUPAC name is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine
PubChem CID71602694
Molecular FormulaC31H30Cl2N6
Molecular Weight557.53 g/mol
Exact Mass556.19
IUPAC Name(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc3ccccc3n2)c2ccccc2)c1Cl
InChIInChI=1S/C31H30Cl2N6/c1-21-29(33)31(39-30(37-21)27-17-15-24(32)19-35-27)36-20-28(22-9-3-2-4-10-22)34-18-8-7-12-25-16-14-23-11-5-6-13-26(23)38-25/h2-6,9-11,13-17,19,28,34H,7-8,12,18,20H2,1H3,(H,36,37,39)/t28-/m0/s1
InChIKeyQSHFFYGHXXOIKZ-NDEPHWFRSA-N
XLogP7.47
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-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 (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine?
The IUPAC name of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine (CID 71602694) is (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc3ccccc3n2)c2ccccc2)c1Cl.
What is the InChIKey of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine?
The InChIKey is QSHFFYGHXXOIKZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30Cl2N6/c1-21-29(33)31(39-30(37-21)27-17-15-24(32)19-35-27)36-20-28(22-9-3-2-4-10-22)34-18-8-7-12-25-16-14-23-11-5-6-13-26(23)38-25/h2-6,9-11,13-17,19,28,34H,7-8,12,18,20H2,1H3,(H,36,37,39)/t28-/m0/s1.
What are the key properties of (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine?
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine has a molecular weight of 557.53 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 71602694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).