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

C28H37N9O2S2 — CID 161172959

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

3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane (PubChem CID 161172959) has the molecular formula C28H37N9O2S2 and a molecular weight of 595.80 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane.

Molecular Properties

• Compound Name: 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane
• PubChem CID: 161172959
• Molecular Formula: C28H37N9O2S2
• Molecular Weight: 595.80 g/mol
• Exact Mass: 595.25
• IUPAC Name: 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane
• SMILES: S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cnccc2C#N)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C28H33N9O2.2H2S/c1-4-26(38)37-13-12-36(17-22(37)15-30-2)27-23-8-11-35(25-16-31-9-7-20(25)14-29)18-24(23)32-28(33-27)39-19-21-6-5-10-34(21)3;;/h4,7,9,16,21-22H,1,5-6,8,10-13,15,17-19H2,3H3;2*1H2/t21-,22-;;/m0../s1
• InChIKey: URKWCCMNPXGPSJ-IXOXMDGESA-N
• XLogP: 2.13
• TPSA: 106.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.80
LogP ≤ 5	2.13
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 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane?

The IUPAC name of 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane (CID 161172959) is 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane.

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

The canonical SMILES for 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane is S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cnccc2C#N)C3)CCN1C(=O)C=C.

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

The InChIKey is URKWCCMNPXGPSJ-IXOXMDGESA-N. The full InChI is InChI=1S/C28H33N9O2.2H2S/c1-4-26(38)37-13-12-36(17-22(37)15-30-2)27-23-8-11-35(25-16-31-9-7-20(25)14-29)18-24(23)32-28(33-27)39-19-21-6-5-10-34(21)3;;/h4,7,9,16,21-22H,1,5-6,8,10-13,15,17-19H2,3H3;2*1H2/t21-,22-;;/m0../s1.

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

3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane has a molecular weight of 595.80 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyridine-4-carbonitrile;sulfane is sourced from PubChem (CID 161172959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).