4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine

C25H30ClN7O2 — CID 42645716

IUPAC4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)cnc1Cl
InChIInChI=1S/C25H30ClN7O2/c1-18-13-22(17-28-24(18)26)31(2)23-3-4-27-25(30-23)29-19-14-20(32-5-9-34-10-6-32)16-21(15-19)33-7-11-35-12-8-33/h3-4,13-17H,5-12H2,1-2H3,(H,27,29,30)
InChIKeyDTOTZUKXDAWXIC-UHFFFAOYSA-N
MW496.02 g/mol
LogP4.02
Rot. Bonds6

About 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine

4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 42645716) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID42645716
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)cnc1Cl
InChIInChI=1S/C25H30ClN7O2/c1-18-13-22(17-28-24(18)26)31(2)23-3-4-27-25(30-23)29-19-14-20(32-5-9-34-10-6-32)16-21(15-19)33-7-11-35-12-8-33/h3-4,13-17H,5-12H2,1-2H3,(H,27,29,30)
InChIKeyDTOTZUKXDAWXIC-UHFFFAOYSA-N
XLogP4.02
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-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 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 42645716) is 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine is Cc1cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)cnc1Cl.
What is the InChIKey of 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is DTOTZUKXDAWXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-18-13-22(17-28-24(18)26)31(2)23-3-4-27-25(30-23)29-19-14-20(32-5-9-34-10-6-32)16-21(15-19)33-7-11-35-12-8-33/h3-4,13-17H,5-12H2,1-2H3,(H,27,29,30).
What are the key properties of 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 496.02 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-5-methyl-3-pyridinyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 42645716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).