7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C41H52N10O3 — CID 170586509

About 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 170586509) has the molecular formula C41H52N10O3 and a molecular weight of 732.93 g/mol. Its IUPAC name is 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 170586509
• Molecular Formula: C41H52N10O3
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.42
• IUPAC Name: 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(CCN4CCC(N5CCN(c6cccc(N7CCC(=O)NC7=O)c6)CC5)CC4)cc3)nc2n1C1CCCC1
• InChI: InChI=1S/C41H52N10O3/c1-46(2)39(53)36-26-30-28-42-40(45-38(30)51(36)33-6-3-4-7-33)43-31-12-10-29(11-13-31)14-18-47-19-15-32(16-20-47)48-22-24-49(25-23-48)34-8-5-9-35(27-34)50-21-17-37(52)44-41(50)54/h5,8-13,26-28,32-33H,3-4,6-7,14-25H2,1-2H3,(H,42,43,45)(H,44,52,54)
• InChIKey: AMHADDGVKKWQLJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 170586509) is 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(CCN4CCC(N5CCN(c6cccc(N7CCC(=O)NC7=O)c6)CC5)CC4)cc3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is AMHADDGVKKWQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N10O3/c1-46(2)39(53)36-26-30-28-42-40(45-38(30)51(36)33-6-3-4-7-33)43-31-12-10-29(11-13-31)14-18-47-19-15-32(16-20-47)48-22-24-49(25-23-48)34-8-5-9-35(27-34)50-21-17-37(52)44-41(50)54/h5,8-13,26-28,32-33H,3-4,6-7,14-25H2,1-2H3,(H,42,43,45)(H,44,52,54).

What are the key properties of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 732.93 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 170586509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).