4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C48H57N11O4 — CID 166143048

About 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 166143048) has the molecular formula C48H57N11O4 and a molecular weight of 852.06 g/mol. Its IUPAC name is 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 166143048
• Molecular Formula: C48H57N11O4
• Molecular Weight: 852.06 g/mol
• Exact Mass: 851.46
• IUPAC Name: 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C4CC5(C4)CN(c4ccc6c(c4)CN(C(C=O)CCC(=O)NC)C6=O)C5)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C48H57N11O4/c1-4-18-50-45(62)40-26-51-47(55-44(40)54-41-16-8-32-7-6-31(5-2)43(32)53-41)52-34-9-11-35(12-10-34)56-19-21-57(22-20-56)38-24-48(25-38)29-58(30-48)36-13-15-39-33(23-36)27-59(46(39)63)37(28-60)14-17-42(61)49-3/h4,8-13,15-16,23,26,28,31,37-38H,1,5-7,14,17-22,24-25,27,29-30H2,2-3H3,(H,49,61)(H,50,62)(H2,51,52,53,54,55)
• InChIKey: OAKCHXRYIKRZQD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 168.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.06
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 166143048) is 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C4CC5(C4)CN(c4ccc6c(c4)CN(C(C=O)CCC(=O)NC)C6=O)C5)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is OAKCHXRYIKRZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N11O4/c1-4-18-50-45(62)40-26-51-47(55-44(40)54-41-16-8-32-7-6-31(5-2)43(32)53-41)52-34-9-11-35(12-10-34)56-19-21-57(22-20-56)38-24-48(25-38)29-58(30-48)36-13-15-39-33(23-36)27-59(46(39)63)37(28-60)14-17-42(61)49-3/h4,8-13,15-16,23,26,28,31,37-38H,1,5-7,14,17-22,24-25,27,29-30H2,2-3H3,(H,49,61)(H,50,62)(H2,51,52,53,54,55).

What are the key properties of 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 852.06 g/mol, XLogP of 5.55, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 166143048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).