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

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

7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 170586152) has the molecular formula C42H53N9O3 and a molecular weight of 731.95 g/mol. Its IUPAC name is 7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID	170586152
Molecular Formula	C42H53N9O3
Molecular Weight	731.95 g/mol
Exact Mass	731.43
IUPAC Name	7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	CN(C)C(=O)c1cc2cnc(Nc3ccc(CCN4CCN(C5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)nc2n1C1CCCC1
InChI	InChI=1S/C42H53N9O3/c1-47(2)41(54)37-27-31-28-43-42(46-39(31)51(37)35-5-3-4-6-35)44-32-11-7-29(8-12-32)17-20-48-23-25-50(26-24-48)34-18-21-49(22-19-34)33-13-9-30(10-14-33)36-15-16-38(52)45-40(36)53/h7-14,27-28,34-36H,3-6,15-26H2,1-2H3,(H,43,44,46)(H,45,52,53)
InChIKey	MAKHFEYOXSBNFI-UHFFFAOYSA-N
XLogP	5.34
TPSA	118.94 Å²
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	731.95
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 170586152) is 7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-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-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(CCN4CCN(C5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cc3)nc2n1C1CCCC1.

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

The InChIKey is MAKHFEYOXSBNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N9O3/c1-47(2)41(54)37-27-31-28-43-42(46-39(31)51(37)35-5-3-4-6-35)44-32-11-7-29(8-12-32)17-20-48-23-25-50(26-24-48)34-18-21-49(22-19-34)33-13-9-30(10-14-33)36-15-16-38(52)45-40(36)53/h7-14,27-28,34-36H,3-6,15-26H2,1-2H3,(H,43,44,46)(H,45,52,53).

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

7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 731.95 g/mol, XLogP of 5.34, 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-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 170586152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).