2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C34H45N9 — CID 167014585

About 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167014585) has the molecular formula C34H45N9 and a molecular weight of 579.80 g/mol. Its IUPAC name is 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 167014585
• Molecular Formula: C34H45N9
• Molecular Weight: 579.80 g/mol
• Exact Mass: 579.38
• IUPAC Name: 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CCc1cc(N2CCC(N3CCN(C)CC3)CC2)c(CC)cc1Nc1nc(Nc2cccc3c2NCC3)c2cc[nH]c2n1
• InChI: InChI=1S/C34H45N9/c1-4-23-22-30(43-15-11-26(12-16-43)42-19-17-41(3)18-20-42)24(5-2)21-29(23)38-34-39-32-27(10-14-36-32)33(40-34)37-28-8-6-7-25-9-13-35-31(25)28/h6-8,10,14,21-22,26,35H,4-5,9,11-13,15-20H2,1-3H3,(H3,36,37,38,39,40)
• InChIKey: OXNFDAHJQPEOLU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 87.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.80
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167014585) is 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCc1cc(N2CCC(N3CCN(C)CC3)CC2)c(CC)cc1Nc1nc(Nc2cccc3c2NCC3)c2cc[nH]c2n1.

What is the InChIKey of 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is OXNFDAHJQPEOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9/c1-4-23-22-30(43-15-11-26(12-16-43)42-19-17-41(3)18-20-42)24(5-2)21-29(23)38-34-39-32-27(10-14-36-32)33(40-34)37-28-8-6-7-25-9-13-35-31(25)28/h6-8,10,14,21-22,26,35H,4-5,9,11-13,15-20H2,1-3H3,(H3,36,37,38,39,40).

What are the key properties of 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 579.80 g/mol, XLogP of 5.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167014585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).