N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

C27H31ClN6S — CID 155528050

IUPACN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESCc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(N2CCCCC2)n1
InChIInChI=1S/C27H31ClN6S/c1-20-17-26(32-27(31-20)33-13-3-2-4-14-33)34(19-22-7-5-16-35-22)15-6-11-29-24-10-12-30-25-18-21(28)8-9-23(24)25/h5,7-10,12,16-18H,2-4,6,11,13-15,19H2,1H3,(H,29,30)
InChIKeySYNBBBCJZTWNLR-UHFFFAOYSA-N
MW507.11 g/mol
LogP6.55
Rot. Bonds9

About N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 155528050) has the molecular formula C27H31ClN6S and a molecular weight of 507.11 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
PubChem CID155528050
Molecular FormulaC27H31ClN6S
Molecular Weight507.11 g/mol
Exact Mass506.20
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESCc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(N2CCCCC2)n1
InChIInChI=1S/C27H31ClN6S/c1-20-17-26(32-27(31-20)33-13-3-2-4-14-33)34(19-22-7-5-16-35-22)15-6-11-29-24-10-12-30-25-18-21(28)8-9-23(24)25/h5,7-10,12,16-18H,2-4,6,11,13-15,19H2,1H3,(H,29,30)
InChIKeySYNBBBCJZTWNLR-UHFFFAOYSA-N
XLogP6.55
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.11
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-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 N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 155528050) is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(N2CCCCC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is SYNBBBCJZTWNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6S/c1-20-17-26(32-27(31-20)33-13-3-2-4-14-33)34(19-22-7-5-16-35-22)15-6-11-29-24-10-12-30-25-18-21(28)8-9-23(24)25/h5,7-10,12,16-18H,2-4,6,11,13-15,19H2,1H3,(H,29,30).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 507.11 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155528050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).