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

C33H42N6O2S2 — CID 158814834

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

1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 158814834) has the molecular formula C33H42N6O2S2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 158814834
• Molecular Formula: C33H42N6O2S2
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.28
• IUPAC Name: 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane
• SMILES: C#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.S.S
• InChI: InChI=1S/C33H38N6O2.2H2S/c1-4-10-25-21-38(19-20-39(25)31(40)5-2)32-28-16-18-37(30-15-8-12-24-11-6-7-14-27(24)30)22-29(28)34-33(35-32)41-23-26-13-9-17-36(26)3;;/h1,5-8,11-12,14-15,25-26H,2,9-10,13,16-23H2,3H3;2*1H2/t25-,26-;;/m0../s1
• InChIKey: IVDCPTWOKKDMIT-HWTGJJCHSA-N
• XLogP: 4.12
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane?

The IUPAC name of 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane (CID 158814834) is 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane.

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

The canonical SMILES for 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane is C#CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.S.S.

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

The InChIKey is IVDCPTWOKKDMIT-HWTGJJCHSA-N. The full InChI is InChI=1S/C33H38N6O2.2H2S/c1-4-10-25-21-38(19-20-39(25)31(40)5-2)32-28-16-18-37(30-15-8-12-24-11-6-7-14-27(24)30)22-29(28)34-33(35-32)41-23-26-13-9-17-36(26)3;;/h1,5-8,11-12,14-15,25-26H,2,9-10,13,16-23H2,3H3;2*1H2/t25-,26-;;/m0../s1.

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

1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane has a molecular weight of 618.87 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane is sourced from PubChem (CID 158814834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).