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

C33H43N7O3S2 — CID 159138679

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

1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 159138679) has the molecular formula C33H43N7O3S2 and a molecular weight of 649.89 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 159138679
• Molecular Formula: C33H43N7O3S2
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.29
• IUPAC Name: 1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane
• SMILES: S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CCO)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39N7O3.2H2S/c1-3-31(42)40-17-16-39(21-26(40)20-34-2)32-28-13-15-38(30-12-6-9-24-8-4-5-11-27(24)30)22-29(28)35-33(36-32)43-23-25-10-7-14-37(25)18-19-41;;/h3-6,8-9,11-12,25-26,41H,1,7,10,13-23H2;2*1H2/t25-,26-;;/m0../s1
• InChIKey: KHVAOVKEKAZPLH-HWTGJJCHSA-N
• XLogP: 3.38
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane (CID 159138679) is 1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane.

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

The canonical SMILES for 1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane is S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CCO)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.

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

The InChIKey is KHVAOVKEKAZPLH-HWTGJJCHSA-N. The full InChI is InChI=1S/C33H39N7O3.2H2S/c1-3-31(42)40-17-16-39(21-26(40)20-34-2)32-28-13-15-38(30-12-6-9-24-8-4-5-11-27(24)30)22-29(28)35-33(36-32)43-23-25-10-7-14-37(25)18-19-41;;/h3-6,8-9,11-12,25-26,41H,1,7,10,13-23H2;2*1H2/t25-,26-;;/m0../s1.

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

1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane has a molecular weight of 649.89 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane is sourced from PubChem (CID 159138679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).