2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C33H35ClN8O3 — CID 171527782

About 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 171527782) has the molecular formula C33H35ClN8O3 and a molecular weight of 627.15 g/mol. Its IUPAC name is 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 171527782
• Molecular Formula: C33H35ClN8O3
• Molecular Weight: 627.15 g/mol
• Exact Mass: 626.25
• IUPAC Name: 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C(=O)c5ccccc5Cl)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C33H35ClN8O3/c1-39(2)32(45)27-19-22-20-36-33(38-31(22)42(27)23-7-3-4-8-23)37-29-13-11-24(21-35-29)40-15-17-41(18-16-40)30(44)14-12-28(43)25-9-5-6-10-26(25)34/h5-6,9-14,19-21,23H,3-4,7-8,15-18H2,1-2H3,(H,35,36,37,38)/b14-12+
• InChIKey: JJINIGCSZVAXIV-WYMLVPIESA-N
• XLogP: 5.13
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.15
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 171527782) is 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C(=O)c5ccccc5Cl)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is JJINIGCSZVAXIV-WYMLVPIESA-N. The full InChI is InChI=1S/C33H35ClN8O3/c1-39(2)32(45)27-19-22-20-36-33(38-31(22)42(27)23-7-3-4-8-23)37-29-13-11-24(21-35-29)40-15-17-41(18-16-40)30(44)14-12-28(43)25-9-5-6-10-26(25)34/h5-6,9-14,19-21,23H,3-4,7-8,15-18H2,1-2H3,(H,35,36,37,38)/b14-12+.

What are the key properties of 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 627.15 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 171527782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).