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

C31H38ClN9O2S — CID 167014299

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

2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167014299) has the molecular formula C31H38ClN9O2S and a molecular weight of 636.23 g/mol. Its IUPAC name is 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 167014299
• Molecular Formula: C31H38ClN9O2S
• Molecular Weight: 636.23 g/mol
• Exact Mass: 635.26
• IUPAC Name: 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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)cc3Cl)CC2)CC1
• InChI: InChI=1S/C31H38ClN9O2S/c1-38-16-18-39(19-17-38)23-10-13-40(14-11-23)27-7-6-22(20-25(27)32)34-31-36-29-24(8-12-33-29)30(37-31)35-26-5-3-4-21-9-15-41(28(21)26)44(2,42)43/h3-8,12,20,23H,9-11,13-19H2,1-2H3,(H3,33,34,35,36,37)
• InChIKey: MKXWMKMRDUZZMX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.23
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167014299) is 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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)cc3Cl)CC2)CC1.

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

The InChIKey is MKXWMKMRDUZZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN9O2S/c1-38-16-18-39(19-17-38)23-10-13-40(14-11-23)27-7-6-22(20-25(27)32)34-31-36-29-24(8-12-33-29)30(37-31)35-26-5-3-4-21-9-15-41(28(21)26)44(2,42)43/h3-8,12,20,23H,9-11,13-19H2,1-2H3,(H3,33,34,35,36,37).

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

2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 636.23 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167014299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).