2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine

C31H39BrN7O3P — CID 174039929

IUPAC2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine
SMILESC/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3cc4c(cc3P(C)(C)=O)CC4)n2)c(OC)cc1N1CC(C)OC(C)C1
InChIInChI=1S/C31H39BrN7O3P/c1-18-16-39(17-19(2)42-18)27-12-28(41-4)25(11-23(27)22(13-33)14-34-3)37-31-35-15-24(32)30(38-31)36-26-9-20-7-8-21(20)10-29(26)43(5,6)40/h9-15,18-19H,7-8,16-17,33H2,1-6H3,(H2,35,36,37,38)/b22-13?,34-14+
InChIKeyCXZNKRQSTJPTJQ-ICIZBYPWSA-N
MW668.58 g/mol
LogP5.70
Rot. Bonds9

About 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine

2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine (PubChem CID 174039929) has the molecular formula C31H39BrN7O3P and a molecular weight of 668.58 g/mol. Its IUPAC name is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine
PubChem CID174039929
Molecular FormulaC31H39BrN7O3P
Molecular Weight668.58 g/mol
Exact Mass667.20
IUPAC Name2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine
SMILESC/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3cc4c(cc3P(C)(C)=O)CC4)n2)c(OC)cc1N1CC(C)OC(C)C1
InChIInChI=1S/C31H39BrN7O3P/c1-18-16-39(17-19(2)42-18)27-12-28(41-4)25(11-23(27)22(13-33)14-34-3)37-31-35-15-24(32)30(38-31)36-26-9-20-7-8-21(20)10-29(26)43(5,6)40/h9-15,18-19H,7-8,16-17,33H2,1-6H3,(H2,35,36,37,38)/b22-13?,34-14+
InChIKeyCXZNKRQSTJPTJQ-ICIZBYPWSA-N
XLogP5.70
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.58
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 174040033
N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide
CID 174039119
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163782694
2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 174040010
5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine
CID 168806374
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-1-(1-methylazetidin-3-yl)-2,3-dihydroindol-5-yl]pyrimidine-2,4-diamine
CID 155427219
5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine
CID 166930853
2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830292
2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
CID 176568976
5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine
CID 166504252
5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 166504334
2-N-[4-[(3aR)-2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155427186

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine (CID 174039929) is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine is C/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3cc4c(cc3P(C)(C)=O)CC4)n2)c(OC)cc1N1CC(C)OC(C)C1.
What is the InChIKey of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine?
The InChIKey is CXZNKRQSTJPTJQ-ICIZBYPWSA-N. The full InChI is InChI=1S/C31H39BrN7O3P/c1-18-16-39(17-19(2)42-18)27-12-28(41-4)25(11-23(27)22(13-33)14-34-3)37-31-35-15-24(32)30(38-31)36-26-9-20-7-8-21(20)10-29(26)43(5,6)40/h9-15,18-19H,7-8,16-17,33H2,1-6H3,(H2,35,36,37,38)/b22-13?,34-14+.
What are the key properties of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine?
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine has a molecular weight of 668.58 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174039929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).