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

C28H32ClN7 — CID 155530695

IUPACN-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESCc1cc(N2CCCCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1
InChIInChI=1S/C28H32ClN7/c1-21-18-27(35-15-5-2-6-16-35)34-28(33-21)36(20-23-8-3-4-12-30-23)17-7-13-31-25-11-14-32-26-19-22(29)9-10-24(25)26/h3-4,8-12,14,18-19H,2,5-7,13,15-17,20H2,1H3,(H,31,32)
InChIKeyNWGFWJUBSUSSTO-UHFFFAOYSA-N
MW502.07 g/mol
LogP5.88
Rot. Bonds9

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

N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (PubChem CID 155530695) has the molecular formula C28H32ClN7 and a molecular weight of 502.07 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
PubChem CID155530695
Molecular FormulaC28H32ClN7
Molecular Weight502.07 g/mol
Exact Mass501.24
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESCc1cc(N2CCCCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1
InChIInChI=1S/C28H32ClN7/c1-21-18-27(35-15-5-2-6-16-35)34-28(33-21)36(20-23-8-3-4-12-30-23)17-7-13-31-25-11-14-32-26-19-22(29)9-10-24(25)26/h3-4,8-12,14,18-19H,2,5-7,13,15-17,20H2,1H3,(H,31,32)
InChIKeyNWGFWJUBSUSSTO-UHFFFAOYSA-N
XLogP5.88
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.07
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (CID 155530695) is N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is Cc1cc(N2CCCCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?
The InChIKey is NWGFWJUBSUSSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7/c1-21-18-27(35-15-5-2-6-16-35)34-28(33-21)36(20-23-8-3-4-12-30-23)17-7-13-31-25-11-14-32-26-19-22(29)9-10-24(25)26/h3-4,8-12,14,18-19H,2,5-7,13,15-17,20H2,1H3,(H,31,32).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 502.07 g/mol, XLogP of 5.88, 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'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155530695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).