(E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane

C96H133F4N23O8S4 — CID 157279648

About (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane

(E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane (PubChem CID 157279648) has the molecular formula C96H133F4N23O8S4 and a molecular weight of 1941.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane
• PubChem CID: 157279648
• Molecular Formula: C96H133F4N23O8S4
• Molecular Weight: 1941.53 g/mol
• Exact Mass: 1939.95
• IUPAC Name: (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane
• SMILES: C.C.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cnccc2OC)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CCO)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C33H42F4N8O2.C33H39N7O3.C28H36N8O3.2CH4.4H2S/c1-22-16-23(42(5)18-22)21-47-32-39-27-20-43(28-9-6-8-26(34)30(28)33(35,36)37)13-11-25(27)31(40-32)44-14-15-45(24(19-44)17-38-2)29(46)10-7-12-41(3)4;1-3-31(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;1-5-26(37)36-14-13-35(17-21(36)15-29-2)27-22-9-12-34(24-16-30-10-8-25(24)38-4)18-23(22)31-28(32-27)39-19-20-7-6-11-33(20)3;;;;;;/h6-10,22-24H,11-21H2,1,3-5H3;3-6,8-9,11-12,25-26,41H,1,7,10,13-23H2;5,8,10,16,20-21H,1,6-7,9,11-15,17-19H2,3-4H3;2*1H4;4*1H2/b10-7+;;;;;;;;/t22-,23+,24+;25-,26-;20-,21-;;;;;;/m100....../s1
• InChIKey: AZMZCXLJCKMWEU-AFOIOFIRSA-N
• XLogP: 10.88
• TPSA: 253.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.53
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

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 (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane?

The IUPAC name of (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane (CID 157279648) is (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane.

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

The canonical SMILES for (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane is C.C.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cnccc2OC)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CCO)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane?

The InChIKey is AZMZCXLJCKMWEU-AFOIOFIRSA-N. The full InChI is InChI=1S/C33H42F4N8O2.C33H39N7O3.C28H36N8O3.2CH4.4H2S/c1-22-16-23(42(5)18-22)21-47-32-39-27-20-43(28-9-6-8-26(34)30(28)33(35,36)37)13-11-25(27)31(40-32)44-14-15-45(24(19-44)17-38-2)29(46)10-7-12-41(3)4;1-3-31(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;1-5-26(37)36-14-13-35(17-21(36)15-29-2)27-22-9-12-34(24-16-30-10-8-25(24)38-4)18-23(22)31-28(32-27)39-19-20-7-6-11-33(20)3;;;;;;/h6-10,22-24H,11-21H2,1,3-5H3;3-6,8-9,11-12,25-26,41H,1,7,10,13-23H2;5,8,10,16,20-21H,1,6-7,9,11-15,17-19H2,3-4H3;2*1H4;4*1H2/b10-7+;;;;;;;;/t22-,23+,24+;25-,26-;20-,21-;;;;;;/m100....../s1.

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

(E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane has a molecular weight of 1941.53 g/mol, XLogP of 10.88, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one;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;1-[(2R)-2-(isocyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-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;methane;sulfane is sourced from PubChem (CID 157279648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).