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

C47H56N10O3 — CID 166143312

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

4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 166143312) has the molecular formula C47H56N10O3 and a molecular weight of 809.03 g/mol. Its IUPAC name is 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 166143312
• Molecular Formula: C47H56N10O3
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.45
• IUPAC Name: 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CC4(C3)CN(C3CCN(c5cccc6c5CN(C(C)CCC=O)C6=O)CC3)C4)cc2)nc1Nc1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C47H56N10O3/c1-4-21-48-44(59)38-25-49-46(53-43(38)52-41-18-13-33-12-11-32(5-2)42(33)51-41)50-34-14-16-35(17-15-34)55-27-47(28-55)29-56(30-47)36-19-22-54(23-20-36)40-10-6-9-37-39(40)26-57(45(37)60)31(3)8-7-24-58/h4,6,9-10,13-18,24-25,31-32,36H,1,5,7-8,11-12,19-23,26-30H2,2-3H3,(H,48,59)(H2,49,50,51,52,53)
• InChIKey: XPDSMGVZHCNKOT-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 138.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 166143312) is 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CC4(C3)CN(C3CCN(c5cccc6c5CN(C(C)CCC=O)C6=O)CC3)C4)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-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is XPDSMGVZHCNKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N10O3/c1-4-21-48-44(59)38-25-49-46(53-43(38)52-41-18-13-33-12-11-32(5-2)42(33)51-41)50-34-14-16-35(17-15-34)55-27-47(28-55)29-56(30-47)36-19-22-54(23-20-36)40-10-6-9-37-39(40)26-57(45(37)60)31(3)8-7-24-58/h4,6,9-10,13-18,24-25,31-32,36H,1,5,7-8,11-12,19-23,26-30H2,2-3H3,(H,48,59)(H2,49,50,51,52,53).

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

4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 809.03 g/mol, XLogP of 6.83, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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-[6-[1-[1-oxo-2-(5-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 166143312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).