2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

C24H24ClN7O — CID 165377500

IUPAC2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(Cl)cc(CN5CCOCC5)c4)n3)cnnc12
InChIInChI=1S/C24H24ClN7O/c1-16-3-2-4-20-21(14-27-31-23(16)20)29-22-5-6-26-24(30-22)28-19-12-17(11-18(25)13-19)15-32-7-9-33-10-8-32/h2-6,11-14H,7-10,15H2,1H3,(H2,26,28,29,30,31)
InChIKeyOCPBPOBWWSIXSV-UHFFFAOYSA-N
MW461.96 g/mol
LogP4.70
Rot. Bonds6

About 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (PubChem CID 165377500) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
PubChem CID165377500
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC Name2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(Cl)cc(CN5CCOCC5)c4)n3)cnnc12
InChIInChI=1S/C24H24ClN7O/c1-16-3-2-4-20-21(14-27-31-23(16)20)29-22-5-6-26-24(30-22)28-19-12-17(11-18(25)13-19)15-32-7-9-33-10-8-32/h2-6,11-14H,7-10,15H2,1H3,(H2,26,28,29,30,31)
InChIKeyOCPBPOBWWSIXSV-UHFFFAOYSA-N
XLogP4.70
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-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 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (CID 165377500) is 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4cc(Cl)cc(CN5CCOCC5)c4)n3)cnnc12.
What is the InChIKey of 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is OCPBPOBWWSIXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-16-3-2-4-20-21(14-27-31-23(16)20)29-22-5-6-26-24(30-22)28-19-12-17(11-18(25)13-19)15-32-7-9-33-10-8-32/h2-6,11-14H,7-10,15H2,1H3,(H2,26,28,29,30,31).
What are the key properties of 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 461.96 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 165377500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).