2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H36F3N10O2P — CID 174208011

About 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 174208011) has the molecular formula C32H36F3N10O2P and a molecular weight of 680.68 g/mol. Its IUPAC name is 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 174208011
• Molecular Formula: C32H36F3N10O2P
• Molecular Weight: 680.68 g/mol
• Exact Mass: 680.27
• IUPAC Name: 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccn4ccnc4c3P=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H36F3N10O2P/c1-20-17-24(26(47-19-32(33,34)35)18-25(20)44-9-4-21(5-10-44)43-15-13-42(2)14-16-43)39-31-40-28-22(3-7-36-28)29(41-31)38-23-6-11-45-12-8-37-30(45)27(23)48-46/h3,6-8,11-12,17-18,21H,4-5,9-10,13-16,19H2,1-2H3,(H3,36,38,39,40,41)
• InChIKey: IPBBTCAZYTVRQG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 174208011) is 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3ccn4ccnc4c3P=O)c3cc[nH]c3n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is IPBBTCAZYTVRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N10O2P/c1-20-17-24(26(47-19-32(33,34)35)18-25(20)44-9-4-21(5-10-44)43-15-13-42(2)14-16-43)39-31-40-28-22(3-7-36-28)29(41-31)38-23-6-11-45-12-8-37-30(45)27(23)48-46/h3,6-8,11-12,17-18,21H,4-5,9-10,13-16,19H2,1-2H3,(H3,36,38,39,40,41).

What are the key properties of 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 680.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).