5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C30H36BrF3N9O2PS — CID 155426917

About 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 155426917) has the molecular formula C30H36BrF3N9O2PS and a molecular weight of 754.62 g/mol. Its IUPAC name is 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155426917
• Molecular Formula: C30H36BrF3N9O2PS
• Molecular Weight: 754.62 g/mol
• Exact Mass: 753.16
• IUPAC Name: 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C(F)(F)F)cc1Nc1ncc(Br)c(Nc2sc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C30H36BrF3N9O2PS/c1-41-11-13-42(14-12-41)18-5-9-43(10-6-18)22-16-23(45-2)21(15-19(22)30(32,33)34)38-29-37-17-20(31)26(40-29)39-28-25(46(3,4)44)24-27(47-28)36-8-7-35-24/h7-8,15-18H,5-6,9-14H2,1-4H3,(H2,37,38,39,40)
• InChIKey: OTGNNTWQVQAGSL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 155426917) is 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C(F)(F)F)cc1Nc1ncc(Br)c(Nc2sc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is OTGNNTWQVQAGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrF3N9O2PS/c1-41-11-13-42(14-12-41)18-5-9-43(10-6-18)22-16-23(45-2)21(15-19(22)30(32,33)34)38-29-37-17-20(31)26(40-29)39-28-25(46(3,4)44)24-27(47-28)36-8-7-35-24/h7-8,15-18H,5-6,9-14H2,1-4H3,(H2,37,38,39,40).

What are the key properties of 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 754.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(7-dimethylphosphorylthieno[2,3-b]pyrazin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155426917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).