1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane

C71H94Cl2FN15O5S4 — CID 160549545

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

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane (PubChem CID 160549545) has the molecular formula C71H94Cl2FN15O5S4 and a molecular weight of 1455.80 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane
• PubChem CID: 160549545
• Molecular Formula: C71H94Cl2FN15O5S4
• Molecular Weight: 1455.80 g/mol
• Exact Mass: 1453.58
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane
• SMILES: C.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CCOCC1
• InChI: InChI=1S/C37H45ClN8O3.C33H37ClFN7O2.CH4.4H2S/c1-39-23-29-24-45(17-18-46(29)34(47)12-6-15-43-19-21-48-22-20-43)36-30-13-16-44(33-11-4-8-27-7-3-10-31(38)35(27)33)25-32(30)40-37(41-36)49-26-28-9-5-14-42(28)2;1-5-29(43)42-15-14-41(18-24(42)17-36-3)31-25-12-13-40(28-11-7-9-22-8-6-10-26(34)30(22)28)19-27(25)37-32(38-31)44-20-23-16-33(2,35)21-39(23)4;;;;;/h3-4,6-8,10-12,28-29H,5,9,13-26H2,2H3;5-11,23-24H,1,12-21H2,2,4H3;1H4;4*1H2/b12-6+;;;;;;/t28-,29-;23-,24-,33?;;;;;/m00...../s1
• InChIKey: QXWLMYKVZKHAEW-ARDNJLKNSA-N
• XLogP: 10.01
• TPSA: 151.27 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.80
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane (CID 160549545) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane.

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

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane is C.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CCOCC1.

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

The InChIKey is QXWLMYKVZKHAEW-ARDNJLKNSA-N. The full InChI is InChI=1S/C37H45ClN8O3.C33H37ClFN7O2.CH4.4H2S/c1-39-23-29-24-45(17-18-46(29)34(47)12-6-15-43-19-21-48-22-20-43)36-30-13-16-44(33-11-4-8-27-7-3-10-31(38)35(27)33)25-32(30)40-37(41-36)49-26-28-9-5-14-42(28)2;1-5-29(43)42-15-14-41(18-24(42)17-36-3)31-25-12-13-40(28-11-7-9-22-8-6-10-26(34)30(22)28)19-27(25)37-32(38-31)44-20-23-16-33(2,35)21-39(23)4;;;;;/h3-4,6-8,10-12,28-29H,5,9,13-26H2,2H3;5-11,23-24H,1,12-21H2,2,4H3;1H4;4*1H2/b12-6+;;;;;;/t28-,29-;23-,24-,33?;;;;;/m00...../s1.

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

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane has a molecular weight of 1455.80 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane is sourced from PubChem (CID 160549545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).