2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H38F3N9O3S — CID 167014341

About 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167014341) has the molecular formula C32H38F3N9O3S and a molecular weight of 685.78 g/mol. Its IUPAC name is 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 167014341
• Molecular Formula: C32H38F3N9O3S
• Molecular Weight: 685.78 g/mol
• Exact Mass: 685.28
• IUPAC Name: 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5cccc6c5N(S(C)(=O)=O)CC6)c5cc[nH]c5n4)cc3OC(F)(F)F)CC2)CC1
• InChI: InChI=1S/C32H38F3N9O3S/c1-41-16-18-42(19-17-41)23-10-13-43(14-11-23)26-7-6-22(20-27(26)47-32(33,34)35)37-31-39-29-24(8-12-36-29)30(40-31)38-25-5-3-4-21-9-15-44(28(21)25)48(2,45)46/h3-8,12,20,23H,9-11,13-19H2,1-2H3,(H3,36,37,38,39,40)
• InChIKey: TYISVKGKHGDLLC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167014341) is 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5cccc6c5N(S(C)(=O)=O)CC6)c5cc[nH]c5n4)cc3OC(F)(F)F)CC2)CC1.

What is the InChIKey of 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is TYISVKGKHGDLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N9O3S/c1-41-16-18-42(19-17-41)23-10-13-43(14-11-23)26-7-6-22(20-27(26)47-32(33,34)35)37-31-39-29-24(8-12-36-29)30(40-31)38-25-5-3-4-21-9-15-44(28(21)25)48(2,45)46/h3-8,12,20,23H,9-11,13-19H2,1-2H3,(H3,36,37,38,39,40).

What are the key properties of 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 685.78 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167014341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).