butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

C37H45N7O2 — CID 145408511

About butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 145408511) has the molecular formula C37H45N7O2 and a molecular weight of 619.81 g/mol. Its IUPAC name is butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 145408511
• Molecular Formula: C37H45N7O2
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.36
• IUPAC Name: butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C#CC12CC(n3cc(-c4ccnc(Nc5cc(NC(=O)C=C)c(N(C)CCNC)cc5OC)n4)c4ccccc43)(C1)C2.CCCC
• InChI: InChI=1S/C33H35N7O2.C4H10/c1-6-30(41)36-25-16-26(29(42-5)17-28(25)39(4)15-14-34-3)38-31-35-13-12-24(37-31)23-18-40(27-11-9-8-10-22(23)27)33-19-32(7-2,20-33)21-33;1-3-4-2/h2,6,8-13,16-18,34H,1,14-15,19-21H2,3-5H3,(H,36,41)(H,35,37,38);3-4H2,1-2H3
• InChIKey: JRDFUDLASCNSRY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (CID 145408511) is butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is C#CC12CC(n3cc(-c4ccnc(Nc5cc(NC(=O)C=C)c(N(C)CCNC)cc5OC)n4)c4ccccc43)(C1)C2.CCCC.

What is the InChIKey of butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is JRDFUDLASCNSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2.C4H10/c1-6-30(41)36-25-16-26(29(42-5)17-28(25)39(4)15-14-34-3)38-31-35-13-12-24(37-31)23-18-40(27-11-9-8-10-22(23)27)33-19-32(7-2,20-33)21-33;1-3-4-2/h2,6,8-13,16-18,34H,1,14-15,19-21H2,3-5H3,(H,36,41)(H,35,37,38);3-4H2,1-2H3.

What are the key properties of butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 619.81 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butane;N-[5-[[4-[1-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 145408511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).