1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H37ClF2N6O3 — CID 165174146

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174146) has the molecular formula C34H37ClF2N6O3 and a molecular weight of 651.16 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174146
• Molecular Formula: C34H37ClF2N6O3
• Molecular Weight: 651.16 g/mol
• Exact Mass: 650.26
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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(O[C@@H](C)COC3CCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H37ClF2N6O3/c1-4-30(44)43-16-15-42(19-24(43)18-38-3)32-26-12-14-41(29-10-6-8-23-7-5-9-27(35)31(23)29)20-28(26)39-33(40-32)46-22(2)21-45-25-11-13-34(36,37)17-25/h4-10,22,24-25H,1,11-21H2,2H3/t22-,24-,25?/m0/s1
• InChIKey: ARWRUNFPXRJDKZ-VZXIVJASSA-N
• XLogP: 5.94
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.16
LogP ≤ 5	5.94
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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165174146) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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(O[C@@H](C)COC3CCC(F)(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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ARWRUNFPXRJDKZ-VZXIVJASSA-N. The full InChI is InChI=1S/C34H37ClF2N6O3/c1-4-30(44)43-16-15-42(19-24(43)18-38-3)32-26-12-14-41(29-10-6-8-23-7-5-9-27(35)31(23)29)20-28(26)39-33(40-32)46-22(2)21-45-25-11-13-34(36,37)17-25/h4-10,22,24-25H,1,11-21H2,2H3/t22-,24-,25?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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 651.16 g/mol, XLogP of 5.94, 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-[(2S)-1-(3,3-difluorocyclopentyl)oxypropan-2-yl]oxy-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 165174146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).