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

C34H39ClFN7O2 — CID 165173813

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173813) has the molecular formula C34H39ClFN7O2 and a molecular weight of 632.18 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173813
• Molecular Formula: C34H39ClFN7O2
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H39ClFN7O2/c1-5-30(44)43-15-14-42(19-25(43)18-37-2)32-26-12-13-41(29-11-7-9-23-8-6-10-27(35)31(23)29)20-28(26)38-33(39-32)45-22-34(21-40(3)4)16-24(36)17-34/h5-11,24-25H,1,12-22H2,3-4H3/t24?,25-,34?/m0/s1
• InChIKey: VTUGWKJTYLWVQD-JKGHFORVSA-N
• XLogP: 5.03
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	5.03
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-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173813) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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 VTUGWKJTYLWVQD-JKGHFORVSA-N. The full InChI is InChI=1S/C34H39ClFN7O2/c1-5-30(44)43-15-14-42(19-25(43)18-37-2)32-26-12-13-41(29-11-7-9-23-8-6-10-27(35)31(23)29)20-28(26)38-33(39-32)45-22-34(21-40(3)4)16-24(36)17-34/h5-11,24-25H,1,12-22H2,3-4H3/t24?,25-,34?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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 632.18 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]-3-fluorocyclobutyl]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 165173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).