2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

C49H58N10O6 — CID 170002564

About 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 170002564) has the molecular formula C49H58N10O6 and a molecular weight of 883.07 g/mol. Its IUPAC name is 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 170002564
• Molecular Formula: C49H58N10O6
• Molecular Weight: 883.07 g/mol
• Exact Mass: 882.45
• IUPAC Name: 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)CCCCCNc4ccc5c(c4)CC[C@H](C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C49H58N10O6/c1-3-23-51-46(63)39-30-52-48(57-45(39)55-40-19-10-31-21-22-49(65,4-2)44(31)54-40)53-33-11-14-35(15-12-33)58-25-27-59(28-26-58)42(61)8-6-5-7-24-50-34-13-17-36-32(29-34)9-16-37(43(36)62)38-18-20-41(60)56-47(38)64/h3,10-15,17,19,29-30,37-38,50,65H,1,4-9,16,18,20-28H2,2H3,(H,51,63)(H,56,60,64)(H2,52,53,54,55,57)/t37-,38?,49-/m1/s1
• InChIKey: ZOMODDGSLURUHC-CEZREDMNSA-N
• XLogP: 5.94
• TPSA: 210.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	883.07
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 170002564) is 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)CCCCCNc4ccc5c(c4)CC[C@H](C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is ZOMODDGSLURUHC-CEZREDMNSA-N. The full InChI is InChI=1S/C49H58N10O6/c1-3-23-51-46(63)39-30-52-48(57-45(39)55-40-19-10-31-21-22-49(65,4-2)44(31)54-40)53-33-11-14-35(15-12-33)58-25-27-59(28-26-58)42(61)8-6-5-7-24-50-34-13-17-36-32(29-34)9-16-37(43(36)62)38-18-20-41(60)56-47(38)64/h3,10-15,17,19,29-30,37-38,50,65H,1,4-9,16,18,20-28H2,2H3,(H,51,63)(H,56,60,64)(H2,52,53,54,55,57)/t37-,38?,49-/m1/s1.

What are the key properties of 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 883.07 g/mol, XLogP of 5.94, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-[[(6R)-6-(2,6-dioxopiperidin-3-yl)-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]hexanoyl]piperazin-1-yl]anilino]-4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 170002564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).