2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane

C33H39FN6O2S — CID 160515469

About 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane

2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane (PubChem CID 160515469) has the molecular formula C33H39FN6O2S and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane
• PubChem CID: 160515469
• Molecular Formula: C33H39FN6O2S
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.28
• IUPAC Name: 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.S
• InChI: InChI=1S/C33H37FN6O2.H2S/c1-22-7-5-10-25-11-6-12-29(30(22)25)38-16-14-27-28(20-38)36-33(42-21-24-8-3-4-9-24)37-31(27)39-17-18-40(32(41)23(2)34)26(19-39)13-15-35;/h5-7,10-12,24,26H,2-4,8-9,13-14,16-21H2,1H3;1H2/t26-;/m0./s1
• InChIKey: QTPBVNNAKJOHBX-SNYZSRNZSA-N
• XLogP: 5.60
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
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 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane?

The IUPAC name of 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane (CID 160515469) is 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane.

What is the SMILES notation for 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane?

The canonical SMILES for 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.S.

What is the InChIKey of 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane?

The InChIKey is QTPBVNNAKJOHBX-SNYZSRNZSA-N. The full InChI is InChI=1S/C33H37FN6O2.H2S/c1-22-7-5-10-25-11-6-12-29(30(22)25)38-16-14-27-28(20-38)36-33(42-21-24-8-3-4-9-24)37-31(27)39-17-18-40(32(41)23(2)34)26(19-39)13-15-35;/h5-7,10-12,24,26H,2-4,8-9,13-14,16-21H2,1H3;1H2/t26-;/m0./s1.

What are the key properties of 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane?

2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane has a molecular weight of 602.78 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-(cyclopentylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;sulfane is sourced from PubChem (CID 160515469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).