2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

C27H30N8O — CID 122425999

IUPAC2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C)c(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H30N8O/c1-19-18-30-27(31-20-9-10-23(24(17-20)36-3)35-15-13-34(2)14-16-35)33-26(19)32-22-8-6-12-29-25(22)21-7-4-5-11-28-21/h4-12,17-18H,13-16H2,1-3H3,(H2,30,31,32,33)
InChIKeyDWJRBKNAWPPGSK-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.49
Rot. Bonds7

About 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 122425999) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID122425999
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C)c(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C27H30N8O/c1-19-18-30-27(31-20-9-10-23(24(17-20)36-3)35-15-13-34(2)14-16-35)33-26(19)32-22-8-6-12-29-25(22)21-7-4-5-11-28-21/h4-12,17-18H,13-16H2,1-3H3,(H2,30,31,32,33)
InChIKeyDWJRBKNAWPPGSK-UHFFFAOYSA-N
XLogP4.49
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)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

Related Compounds

2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 122426542
2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 148958279
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142395487
N-[2-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544787
2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 141422152
N-[3-[[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 170657879
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (CID 122425999) is 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(C)c(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is DWJRBKNAWPPGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-19-18-30-27(31-20-9-10-23(24(17-20)36-3)35-15-13-34(2)14-16-35)33-26(19)32-22-8-6-12-29-25(22)21-7-4-5-11-28-21/h4-12,17-18H,13-16H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 482.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122425999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).