bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane

C113H154BrClF6N20O9S7 — CID 158183381

About bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane

bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane (PubChem CID 158183381) has the molecular formula C113H154BrClF6N20O9S7 and a molecular weight of 2390.42 g/mol. Its IUPAC name is bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane.

Molecular Properties

• Compound Name: bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane
• PubChem CID: 158183381
• Molecular Formula: C113H154BrClF6N20O9S7
• Molecular Weight: 2390.42 g/mol
• Exact Mass: 2386.90
• IUPAC Name: bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane
• SMILES: C.CN1CC(F)(F)C[C@H]1CO.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(S(C)=O)nc4C3)c12.O=C(Cl)/C=C/CBr.S.S.S.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1
• InChI: InChI=1S/2C24H27F2N5O.C19H20N4OS.2C14H18N2O2.C7H13N.C6H11F2NO.C4H4BrClO.CH4.6H2S/c2*1-15-5-3-6-16-7-4-8-20(21(15)16)31-10-9-18-19(12-31)28-23(29-22(18)27)32-13-17-11-24(25,26)14-30(17)2;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(25(2)24)22-18(14)20;2*1-4-16(12(2)10-15-3)14(17)18-11-13-8-6-5-7-9-13;1-4-5-7(2)6-8-3;1-9-4-6(7,8)2-5(9)3-10;5-3-1-2-4(6)7;;;;;;;/h2*3-8,17H,9-14H2,1-2H3,(H2,27,28,29);3-8H,9-11H2,1-2H3,(H2,20,21,22);2*5-9,12H,4,10-11H2,1-2H3;7H,4-6H2,1-2H3;5,10H,2-4H2,1H3;1-2H,3H2;1H4;6*1H2/b;;;;;;;2-1+;;;;;;;/t2*17-;;2*12-;7-;5-;;;;;;;;/m00.1100......../s1
• InChIKey: FYWALKDDXJFAFT-ZPGURIJMSA-N
• XLogP: 22.00
• TPSA: 319.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.42
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

The IUPAC name of bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane (CID 158183381) is bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane.

What is the SMILES notation for bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

The canonical SMILES for bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane is C.CN1CC(F)(F)C[C@H]1CO.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(S(C)=O)nc4C3)c12.O=C(Cl)/C=C/CBr.S.S.S.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.[C-]#[N+]C[C@@H](C)N(CC)C(=O)OCc1ccccc1.

What is the InChIKey of bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

The InChIKey is FYWALKDDXJFAFT-ZPGURIJMSA-N. The full InChI is InChI=1S/2C24H27F2N5O.C19H20N4OS.2C14H18N2O2.C7H13N.C6H11F2NO.C4H4BrClO.CH4.6H2S/c2*1-15-5-3-6-16-7-4-8-20(21(15)16)31-10-9-18-19(12-31)28-23(29-22(18)27)32-13-17-11-24(25,26)14-30(17)2;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(25(2)24)22-18(14)20;2*1-4-16(12(2)10-15-3)14(17)18-11-13-8-6-5-7-9-13;1-4-5-7(2)6-8-3;1-9-4-6(7,8)2-5(9)3-10;5-3-1-2-4(6)7;;;;;;;/h2*3-8,17H,9-14H2,1-2H3,(H2,27,28,29);3-8H,9-11H2,1-2H3,(H2,20,21,22);2*5-9,12H,4,10-11H2,1-2H3;7H,4-6H2,1-2H3;5,10H,2-4H2,1H3;1-2H,3H2;1H4;6*1H2/b;;;;;;;2-1+;;;;;;;/t2*17-;;2*12-;7-;5-;;;;;;;;/m00.1100......../s1.

What are the key properties of bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane has a molecular weight of 2390.42 g/mol, XLogP of 22.00, 26 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);(E)-4-bromobut-2-enoyl chloride;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;methane;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane is sourced from PubChem (CID 158183381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).