1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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

C33H43N7O3S2 — CID 159754127

About 1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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-(3-methoxynaphthalen-1-yl)-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 159754127) has the molecular formula C33H43N7O3S2 and a molecular weight of 649.89 g/mol. Its IUPAC name is 1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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-(3-methoxynaphthalen-1-yl)-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: 159754127
• Molecular Formula: C33H43N7O3S2
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.29
• IUPAC Name: 1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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(c2cc(OC)cc4ccccc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39N7O3.2H2S/c1-5-31(41)40-16-15-39(20-25(40)19-34-2)32-28-12-14-38(30-18-26(42-4)17-23-9-6-7-11-27(23)30)21-29(28)35-33(36-32)43-22-24-10-8-13-37(24)3;;/h5-7,9,11,17-18,24-25H,1,8,10,12-16,19-22H2,3-4H3;2*1H2/t24-,25-;;/m0../s1
• InChIKey: NEAMJWWFJPFXIP-LXTBHBSOSA-N
• XLogP: 4.02
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
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)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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-(3-methoxynaphthalen-1-yl)-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 159754127) is 1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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-(3-methoxynaphthalen-1-yl)-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-(3-methoxynaphthalen-1-yl)-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(c2cc(OC)cc4ccccc24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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 NEAMJWWFJPFXIP-LXTBHBSOSA-N. The full InChI is InChI=1S/C33H39N7O3.2H2S/c1-5-31(41)40-16-15-39(20-25(40)19-34-2)32-28-12-14-38(30-18-26(42-4)17-23-9-6-7-11-27(23)30)21-29(28)35-33(36-32)43-22-24-10-8-13-37(24)3;;/h5-7,9,11,17-18,24-25H,1,8,10,12-16,19-22H2,3-4H3;2*1H2/t24-,25-;;/m0../s1.

What are the key properties of 1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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-(3-methoxynaphthalen-1-yl)-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 649.89 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(isocyanomethyl)-4-[7-(3-methoxynaphthalen-1-yl)-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 159754127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).