1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

C28H40N8O3S2 — CID 161014845

About 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 161014845) has the molecular formula C28H40N8O3S2 and a molecular weight of 600.82 g/mol. Its IUPAC name is 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 161014845
• Molecular Formula: C28H40N8O3S2
• Molecular Weight: 600.82 g/mol
• Exact Mass: 600.27
• IUPAC Name: 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• SMILES: S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cnccc2OC)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C28H36N8O3.2H2S/c1-5-26(37)36-14-13-35(17-21(36)15-29-2)27-22-9-12-34(24-16-30-10-8-25(24)38-4)18-23(22)31-28(32-27)39-19-20-7-6-11-33(20)3;;/h5,8,10,16,20-21H,1,6-7,9,11-15,17-19H2,3-4H3;2*1H2/t20-,21-;;/m0../s1
• InChIKey: TXOYEVZFVNYILM-HRIAXCGHSA-N
• XLogP: 2.26
• TPSA: 91.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.82
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The IUPAC name of 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (CID 161014845) is 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane.

What is the SMILES notation for 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The canonical SMILES for 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane is S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cnccc2OC)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The InChIKey is TXOYEVZFVNYILM-HRIAXCGHSA-N. The full InChI is InChI=1S/C28H36N8O3.2H2S/c1-5-26(37)36-14-13-35(17-21(36)15-29-2)27-22-9-12-34(24-16-30-10-8-25(24)38-4)18-23(22)31-28(32-27)39-19-20-7-6-11-33(20)3;;/h5,8,10,16,20-21H,1,6-7,9,11-15,17-19H2,3-4H3;2*1H2/t20-,21-;;/m0../s1.

What are the key properties of 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane has a molecular weight of 600.82 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane is sourced from PubChem (CID 161014845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).