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

C109H141N23O7S2 — CID 157135380

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

(E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane (PubChem CID 157135380) has the molecular formula C109H141N23O7S2 and a molecular weight of 1949.61 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane
• PubChem CID: 157135380
• Molecular Formula: C109H141N23O7S2
• Molecular Weight: 1949.61 g/mol
• Exact Mass: 1948.08
• IUPAC Name: (E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane
• SMILES: C.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CN(C)C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CN1CCOCC1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C#CC
• InChI: InChI=1S/C38H48N8O3.C36H46N8O2.C34H39N7O2.CH4.2H2S/c1-28-8-4-9-29-10-5-12-34(36(28)29)44-17-14-32-33(26-44)40-38(49-27-30-11-6-15-42(30)3)41-37(32)45-18-19-46(31(25-45)24-39-2)35(47)13-7-16-43-20-22-48-23-21-43;1-26-10-6-11-27-12-7-14-32(34(26)27)42-19-16-30-31(24-42)38-36(46-25-28-13-8-18-41(28)5)39-35(30)43-20-21-44(29(23-43)22-37-2)33(45)15-9-17-40(3)4;1-5-9-31(42)41-19-18-40(21-27(41)20-35-3)33-28-15-17-39(30-14-7-12-25-11-6-10-24(2)32(25)30)22-29(28)36-34(37-33)43-23-26-13-8-16-38(26)4;;;/h4-5,7-10,12-13,30-31H,6,11,14-27H2,1,3H3;6-7,9-12,14-15,28-29H,8,13,16-25H2,1,3-5H3;6-7,10-12,14,26-27H,8,13,15-23H2,1-2,4H3;1H4;2*1H2/b13-7+;15-9+;;;;/t30-,31-;28-,29-;26-,27-;;;/m000.../s1
• InChIKey: AJOFUNSCRBAOCI-RRAUENNZSA-N
• XLogP: 12.62
• TPSA: 223.91 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.61
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane?

The IUPAC name of (E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane (CID 157135380) is (E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane.

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

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

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

The InChIKey is AJOFUNSCRBAOCI-RRAUENNZSA-N. The full InChI is InChI=1S/C38H48N8O3.C36H46N8O2.C34H39N7O2.CH4.2H2S/c1-28-8-4-9-29-10-5-12-34(36(28)29)44-17-14-32-33(26-44)40-38(49-27-30-11-6-15-42(30)3)41-37(32)45-18-19-46(31(25-45)24-39-2)35(47)13-7-16-43-20-22-48-23-21-43;1-26-10-6-11-27-12-7-14-32(34(26)27)42-19-16-30-31(24-42)38-36(46-25-28-13-8-18-41(28)5)39-35(30)43-20-21-44(29(23-43)22-37-2)33(45)15-9-17-40(3)4;1-5-9-31(42)41-19-18-40(21-27(41)20-35-3)33-28-15-17-39(30-14-7-12-25-11-6-10-24(2)32(25)30)22-29(28)36-34(37-33)43-23-26-13-8-16-38(26)4;;;/h4-5,7-10,12-13,30-31H,6,11,14-27H2,1,3H3;6-7,9-12,14-15,28-29H,8,13,16-25H2,1,3-5H3;6-7,10-12,14,26-27H,8,13,15-23H2,1-2,4H3;1H4;2*1H2/b13-7+;15-9+;;;;/t30-,31-;28-,29-;26-,27-;;;/m000.../s1.

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

(E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane has a molecular weight of 1949.61 g/mol, XLogP of 12.62, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;(E)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;methane;sulfane is sourced from PubChem (CID 157135380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).