1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C₃₃H₃₃ClFN₇O₃ — CID 157023370

About 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157023370) has the molecular formula C₃₃H₃₃ClFN₇O₃ and a molecular weight of 630.12 g/mol. Its IUPAC name is 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157023370
• Molecular Formula: C₃₃H₃₃ClFN₇O₃
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.23
• IUPAC Name: 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCCN3C(=O)c2c(Cl)c(F)cc3[nH]ccc23)CC1
• InChI: InChI=1S/C33H33ClFN7O3/c1-3-27(43)40-14-16-41(17-15-40)30-23-7-5-12-42(32(44)28-22-9-11-36-25(22)18-24(35)29(28)34)31(23)38-33(37-30)45-26-8-4-6-20-19-39(2)13-10-21(20)26/h3-4,6,8-9,11,18,36H,1,5,7,10,12-17,19H2,2H3
• InChIKey: LVHFIRGUXZBPPK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 97.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157023370) is 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c2CCCN3C(=O)c2c(Cl)c(F)cc3[nH]ccc23)CC1.

What is the InChIKey of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LVHFIRGUXZBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-3-27(43)40-14-16-41(17-15-40)30-23-7-5-12-42(32(44)28-22-9-11-36-25(22)18-24(35)29(28)34)31(23)38-33(37-30)45-26-8-4-6-20-19-39(2)13-10-21(20)26/h3-4,6,8-9,11,18,36H,1,5,7,10,12-17,19H2,2H3.

What are the key properties of 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 630.12 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(5-chloro-6-fluoro-1H-indole-4-carbonyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157023370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157023370 — identifiers, structure, computed properties (public domain)

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