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

C35H41ClFN7O3 — CID 165173920

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

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173920) has the molecular formula C35H41ClFN7O3 and a molecular weight of 662.21 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173920
• Molecular Formula: C35H41ClFN7O3
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.29
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC(OC)C3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C35H41ClFN7O3/c1-6-30(45)44-15-14-43(19-24(44)18-38-2)33-26-12-13-42(29-9-7-8-23-10-11-27(37)32(36)31(23)29)20-28(26)39-34(40-33)47-22-35(21-41(3)4)16-25(17-35)46-5/h6-11,24-25H,1,12-22H2,3-5H3/t24-,25?,35?/m0/s1
• InChIKey: QTLKHTXJKXCBRE-NPEDHVPFSA-N
• XLogP: 4.84
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173920) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC(OC)C3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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 QTLKHTXJKXCBRE-NPEDHVPFSA-N. The full InChI is InChI=1S/C35H41ClFN7O3/c1-6-30(45)44-15-14-43(19-24(44)18-38-2)33-26-12-13-42(29-9-7-8-23-10-11-27(37)32(36)31(23)29)20-28(26)39-34(40-33)47-22-35(21-41(3)4)16-25(17-35)46-5/h6-11,24-25H,1,12-22H2,3-5H3/t24-,25?,35?/m0/s1.

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

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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 662.21 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-methoxycyclobutyl]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 165173920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).