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

C27H30ClN7 — CID 155519848

IUPACN-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESCc1cc(N2CCCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1
InChIInChI=1S/C27H30ClN7/c1-20-17-26(34-14-4-5-15-34)33-27(32-20)35(19-22-7-2-3-11-29-22)16-6-12-30-24-10-13-31-25-18-21(28)8-9-23(24)25/h2-3,7-11,13,17-18H,4-6,12,14-16,19H2,1H3,(H,30,31)
InChIKeyWKOCBGNTUJQIRZ-UHFFFAOYSA-N
MW488.04 g/mol
LogP5.49
Rot. Bonds9

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

N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (PubChem CID 155519848) has the molecular formula C27H30ClN7 and a molecular weight of 488.04 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
PubChem CID155519848
Molecular FormulaC27H30ClN7
Molecular Weight488.04 g/mol
Exact Mass487.23
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESCc1cc(N2CCCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1
InChIInChI=1S/C27H30ClN7/c1-20-17-26(34-14-4-5-15-34)33-27(32-20)35(19-22-7-2-3-11-29-22)16-6-12-30-24-10-13-31-25-18-21(28)8-9-23(24)25/h2-3,7-11,13,17-18H,4-6,12,14-16,19H2,1H3,(H,30,31)
InChIKeyWKOCBGNTUJQIRZ-UHFFFAOYSA-N
XLogP5.49
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 55.49
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-pyrrolidin-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-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (CID 155519848) is N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is Cc1cc(N2CCCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?
The InChIKey is WKOCBGNTUJQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7/c1-20-17-26(34-14-4-5-15-34)33-27(32-20)35(19-22-7-2-3-11-29-22)16-6-12-30-24-10-13-31-25-18-21(28)8-9-23(24)25/h2-3,7-11,13,17-18H,4-6,12,14-16,19H2,1H3,(H,30,31).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 488.04 g/mol, XLogP of 5.49, 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-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155519848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).