bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane

C98H149BrN20O7S6 — CID 158204864

About bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane

bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane (PubChem CID 158204864) has the molecular formula C98H149BrN20O7S6 and a molecular weight of 1991.71 g/mol. Its IUPAC name is bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane.

Molecular Properties

• Compound Name: bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane
• PubChem CID: 158204864
• Molecular Formula: C98H149BrN20O7S6
• Molecular Weight: 1991.71 g/mol
• Exact Mass: 1988.94
• IUPAC Name: bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane
• SMILES: CN1CCC[C@H]1COc1nc(N)c2c(n1)CNCC2.Cc1cccc(Br)c1C.Cc1cccc(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cccc(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.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/2C21H29N5O.2C14H18N2O2.C13H21N5O.C8H9Br.C7H13N.6H2S/c2*1-14-6-4-8-19(15(14)2)26-11-9-17-18(12-26)23-21(24-20(17)22)27-13-16-7-5-10-25(16)3;2*1-4-16(12(2)10-15-3)14(17)18-11-13-8-6-5-7-9-13;1-18-6-2-3-9(18)8-19-13-16-11-7-15-5-4-10(11)12(14)17-13;1-6-4-3-5-8(9)7(6)2;1-4-5-7(2)6-8-3;;;;;;/h2*4,6,8,16H,5,7,9-13H2,1-3H3,(H2,22,23,24);2*5-9,12H,4,10-11H2,1-2H3;9,15H,2-8H2,1H3,(H2,14,16,17);3-5H,1-2H3;7H,4-6H2,1-2H3;6*1H2/t2*16-;2*12-;9-;;7-;;;;;;/m00110.0....../s1
• InChIKey: GBJJEFWDHJCGBH-OVZYFEFWSA-N
• XLogP: 17.59
• TPSA: 283.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1991.71
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

The IUPAC name of bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane (CID 158204864) is bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane.

What is the SMILES notation for bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

The canonical SMILES for bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane is CN1CCC[C@H]1COc1nc(N)c2c(n1)CNCC2.Cc1cccc(Br)c1C.Cc1cccc(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.Cc1cccc(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C.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);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

The InChIKey is GBJJEFWDHJCGBH-OVZYFEFWSA-N. The full InChI is InChI=1S/2C21H29N5O.2C14H18N2O2.C13H21N5O.C8H9Br.C7H13N.6H2S/c2*1-14-6-4-8-19(15(14)2)26-11-9-17-18(12-26)23-21(24-20(17)22)27-13-16-7-5-10-25(16)3;2*1-4-16(12(2)10-15-3)14(17)18-11-13-8-6-5-7-9-13;1-18-6-2-3-9(18)8-19-13-16-11-7-15-5-4-10(11)12(14)17-13;1-6-4-3-5-8(9)7(6)2;1-4-5-7(2)6-8-3;;;;;;/h2*4,6,8,16H,5,7,9-13H2,1-3H3,(H2,22,23,24);2*5-9,12H,4,10-11H2,1-2H3;9,15H,2-8H2,1H3,(H2,14,16,17);3-5H,1-2H3;7H,4-6H2,1-2H3;6*1H2/t2*16-;2*12-;9-;;7-;;;;;;/m00110.0....../s1.

What are the key properties of bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane has a molecular weight of 1991.71 g/mol, XLogP of 17.59, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]carbamate);1-bromo-2,3-dimethylbenzene;bis(7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(2S)-1-isocyano-2-methylpentane;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane is sourced from PubChem (CID 158204864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).