1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C₃₀H₃₇ClFN₇O₂ — CID 155793844

About 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155793844) has the molecular formula C₃₀H₃₇ClFN₇O₂ and a molecular weight of 582.12 g/mol. Its IUPAC name is 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155793844
• Molecular Formula: C₃₀H₃₇ClFN₇O₂
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.27
• IUPAC Name: 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OCC3CCC(N(C)C)C3)nc3c2CCN(c2cccc(F)c2Cl)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C30H37ClFN7O2/c1-5-27(40)39-14-13-38(17-22(39)16-33-2)29-23-11-12-37(26-8-6-7-24(32)28(26)31)18-25(23)34-30(35-29)41-19-20-9-10-21(15-20)36(3)4/h5-8,20-22H,1,9-19H2,3-4H3
• InChIKey: MNQVLPKRHAXIKU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 155793844) is 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OCC3CCC(N(C)C)C3)nc3c2CCN(c2cccc(F)c2Cl)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MNQVLPKRHAXIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O2/c1-5-27(40)39-14-13-38(17-22(39)16-33-2)29-23-11-12-37(26-8-6-7-24(32)28(26)31)18-25(23)34-30(35-29)41-19-20-9-10-21(15-20)36(3)4/h5-8,20-22H,1,9-19H2,3-4H3.

What are the key properties of 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 582.12 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-chloro-3-fluorophenyl)-2-[[3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155793844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155793844 — identifiers, structure, computed properties (public domain)

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