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

C48H57N11O4 — CID 166143463

About 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 166143463) 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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 166143463
• 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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCC(N4CC5(CN(c6cccc7c6CN(C(C)CCC(=O)NC=O)C7=O)C5)C4)CC3)cc2)nc1Nc1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C48H57N11O4/c1-4-21-49-45(62)38-24-50-47(55-44(38)54-41-17-12-33-11-10-32(5-2)43(33)53-41)52-34-13-15-35(16-14-34)56-22-19-36(20-23-56)57-26-48(27-57)28-58(29-48)40-8-6-7-37-39(40)25-59(46(37)63)31(3)9-18-42(61)51-30-60/h4,6-8,12-17,24,30-32,36H,1,5,9-11,18-23,25-29H2,2-3H3,(H,49,62)(H,51,60,61)(H2,50,52,53,54,55)
• InChIKey: XCWAUNYUVRHVIS-UHFFFAOYSA-N
• XLogP: 5.90
• 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	5.90
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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 166143463) is 4-[(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-2-[4-[4-[2-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCC(N4CC5(CN(c6cccc7c6CN(C(C)CCC(=O)NC=O)C7=O)C5)C4)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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

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

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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 852.06 g/mol, XLogP of 5.90, 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-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 166143463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).