5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C32H41BrN9O2P — CID 155426835

IUPAC5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39)
InChIKeyFQRDFGLNAOZTSA-UHFFFAOYSA-N
MW694.62 g/mol
LogP5.45
Rot. Bonds9

About 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155426835) has the molecular formula C32H41BrN9O2P and a molecular weight of 694.62 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
PubChem CID155426835
Molecular FormulaC32H41BrN9O2P
Molecular Weight694.62 g/mol
Exact Mass693.23
IUPAC Name5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39)
InChIKeyFQRDFGLNAOZTSA-UHFFFAOYSA-N
XLogP5.45
TPSA111.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-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 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 155426835) is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.
What is the InChIKey of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is FQRDFGLNAOZTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39).
What are the key properties of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 694.62 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).