5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C33H45BrN7O4P — CID 155743395

IUPAC5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC[C@H](N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIInChI=1S/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/t23-/m0/s1
InChIKeyYTHAAZWDGBTJIN-QHCPKHFHSA-N
MW714.65 g/mol
LogP5.67
Rot. Bonds9

About 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155743395) has the molecular formula C33H45BrN7O4P and a molecular weight of 714.65 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
PubChem CID155743395
Molecular FormulaC33H45BrN7O4P
Molecular Weight714.65 g/mol
Exact Mass713.25
IUPAC Name5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC[C@H](N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIInChI=1S/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/t23-/m0/s1
InChIKeyYTHAAZWDGBTJIN-QHCPKHFHSA-N
XLogP5.67
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.65
LogP ≤ 55.67
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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 155743395) is 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CC[C@H](N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1.
What is the InChIKey of 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is YTHAAZWDGBTJIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/t23-/m0/s1.
What are the key properties of 5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[4-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 714.65 g/mol, XLogP of 5.67, 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155743395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).