N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide

C71H71N19O2S — CID 155675364

About N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide

N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 155675364) has the molecular formula C71H71N19O2S and a molecular weight of 1254.55 g/mol. Its IUPAC name is N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
• PubChem CID: 155675364
• Molecular Formula: C71H71N19O2S
• Molecular Weight: 1254.55 g/mol
• Exact Mass: 1253.58
• IUPAC Name: N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
• SMILES: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1CS(=O)(=O)Nc1ccc(C(c2cc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)ccc2C)c2cc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)ccc2C)cc1
• InChI: InChI=1S/C71H71N19O2S/c1-42-13-18-51(75-69-72-32-29-65(78-69)85(7)54-23-26-57-45(4)88(10)81-62(57)38-54)35-49(42)41-93(91,92)84-50-21-16-48(17-22-50)68(60-36-52(19-14-43(60)2)76-70-73-33-30-66(79-70)86(8)55-24-27-58-46(5)89(11)82-63(58)39-55)61-37-53(20-15-44(61)3)77-71-74-34-31-67(80-71)87(9)56-25-28-59-47(6)90(12)83-64(59)40-56/h13-40,68,84H,41H2,1-12H3,(H,72,75,78)(H,73,76,79)(H,74,77,80)
• InChIKey: AVNBYIDUUVQRJN-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 222.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.55
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide (CID 155675364) is N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide is Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1CS(=O)(=O)Nc1ccc(C(c2cc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)ccc2C)c2cc(Nc3nccc(N(C)c4ccc5c(C)n(C)nc5c4)n3)ccc2C)cc1.

What is the InChIKey of N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?

The InChIKey is AVNBYIDUUVQRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H71N19O2S/c1-42-13-18-51(75-69-72-32-29-65(78-69)85(7)54-23-26-57-45(4)88(10)81-62(57)38-54)35-49(42)41-93(91,92)84-50-21-16-48(17-22-50)68(60-36-52(19-14-43(60)2)76-70-73-33-30-66(79-70)86(8)55-24-27-58-46(5)89(11)82-63(58)39-55)61-37-53(20-15-44(61)3)77-71-74-34-31-67(80-71)87(9)56-25-28-59-47(6)90(12)83-64(59)40-56/h13-40,68,84H,41H2,1-12H3,(H,72,75,78)(H,73,76,79)(H,74,77,80).

What are the key properties of N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide?

N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 1254.55 g/mol, XLogP of 14.22, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[bis[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]phenyl]-1-[5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 155675364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).