2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide

C46H57N11O4 — CID 176966633

About 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide

2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide (PubChem CID 176966633) has the molecular formula C46H57N11O4 and a molecular weight of 828.04 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide
• PubChem CID: 176966633
• Molecular Formula: C46H57N11O4
• Molecular Weight: 828.04 g/mol
• Exact Mass: 827.46
• IUPAC Name: 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)C1=C(NC2=CC=C3CC[C@H](CC)C3N2)NC(Nc2ccc(N3CCN(C4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)N=C1
• InChI: InChI=1S/C46H57N11O4/c1-3-19-47-43(59)37-27-48-46(53-42(37)51-39-15-7-30-6-5-29(4-2)41(30)50-39)49-32-8-10-33(11-9-32)55-22-24-56(25-23-55)34-17-20-54(21-18-34)35-12-13-36-31(26-35)28-57(45(36)61)38-14-16-40(58)52-44(38)60/h3,7-13,15,26-27,29,34,38,41,46,49-51,53H,1,4-6,14,16-25,28H2,2H3,(H,47,59)(H,52,58,60)/t29-,38?,41?,46?/m0/s1
• InChIKey: SESJEKOKCYNTEG-HXGOSMDISA-N
• XLogP: 3.27
• TPSA: 165.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.04
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide (CID 176966633) is 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide is C=CCNC(=O)C1=C(NC2=CC=C3CC[C@H](CC)C3N2)NC(Nc2ccc(N3CCN(C4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)N=C1.

What is the InChIKey of 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide?

The InChIKey is SESJEKOKCYNTEG-HXGOSMDISA-N. The full InChI is InChI=1S/C46H57N11O4/c1-3-19-47-43(59)37-27-48-46(53-42(37)51-39-15-7-30-6-5-29(4-2)41(30)50-39)49-32-8-10-33(11-9-32)55-22-24-56(25-23-55)34-17-20-54(21-18-34)35-12-13-36-31(26-35)28-57(45(36)61)38-14-16-40(58)52-44(38)60/h3,7-13,15,26-27,29,34,38,41,46,49-51,53H,1,4-6,14,16-25,28H2,2H3,(H,47,59)(H,52,58,60)/t29-,38?,41?,46?/m0/s1.

What are the key properties of 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide?

2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide has a molecular weight of 828.04 g/mol, XLogP of 3.27, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]anilino]-6-[[(7S)-7-ethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enyl-1,2-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 176966633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).