2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

C41H47N9O3 — CID 171098662

About 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 171098662) has the molecular formula C41H47N9O3 and a molecular weight of 713.89 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 171098662
• Molecular Formula: C41H47N9O3
• Molecular Weight: 713.89 g/mol
• Exact Mass: 713.38
• IUPAC Name: 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(CCc4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C41H47N9O3/c1-3-20-42-39(52)34-26-43-41(48-38(34)46-35-17-11-30-10-9-28(4-2)37(30)45-35)44-31-12-14-32(15-13-31)50-24-22-49(23-25-50)21-19-27-5-7-29(8-6-27)33-16-18-36(51)47-40(33)53/h3,5-8,11-15,17,26,28,33H,1,4,9-10,16,18-25H2,2H3,(H,42,52)(H,47,51,53)(H2,43,44,45,46,48)
• InChIKey: MRZKGOOTBKPHAX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 144.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.89
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 171098662) is 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(CCc4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is MRZKGOOTBKPHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N9O3/c1-3-20-42-39(52)34-26-43-41(48-38(34)46-35-17-11-30-10-9-28(4-2)37(30)45-35)44-31-12-14-32(15-13-31)50-24-22-49(23-25-50)21-19-27-5-7-29(8-6-27)33-16-18-36(51)47-40(33)53/h3,5-8,11-15,17,26,28,33H,1,4,9-10,16,18-25H2,2H3,(H,42,52)(H,47,51,53)(H2,43,44,45,46,48).

What are the key properties of 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 713.89 g/mol, XLogP of 5.60, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]anilino]-4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 171098662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).