bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane

C124H160Cl4F12N28O8S6 — CID 167608845

About bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane

bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane (PubChem CID 167608845) has the molecular formula C124H160Cl4F12N28O8S6 and a molecular weight of 2733.02 g/mol. Its IUPAC name is bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane.

Molecular Properties

• Compound Name: bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane
• PubChem CID: 167608845
• Molecular Formula: C124H160Cl4F12N28O8S6
• Molecular Weight: 2733.02 g/mol
• Exact Mass: 2728.99
• IUPAC Name: bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CC1CC#N.C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CC1CC#N.S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/4C31H37ClF3N7O2.6H2S/c2*1-6-26(43)41-13-12-40(16-21(41)15-36-3)28-22-14-20(2)42(27-23(31(33,34)35)8-7-9-24(27)32)17-25(22)37-29(38-28)44-19-30(10-11-30)18-39(4)5;2*1-5-26(43)41-14-13-40(16-21(41)9-12-36)28-22-15-20(2)42(27-23(31(33,34)35)7-6-8-24(27)32)17-25(22)37-29(38-28)44-19-30(10-11-30)18-39(3)4;;;;;;/h2*6-9,20-21H,1,10-19H2,2,4-5H3;2*5-8,20-21H,1,9-11,13-19H2,2-4H3;6*1H2/t2*20-,21-;2*20-,21?;;;;;;/m0000....../s1
• InChIKey: KTGLTPHFMITONR-HUHPOCSMSA-N
• XLogP: 20.44
• TPSA: 316.46 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2733.02
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane?

The IUPAC name of bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane (CID 167608845) is bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane.

What is the SMILES notation for bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane?

The canonical SMILES for bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane is C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CC1CC#N.C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CC1CC#N.S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2c(Cl)cccc2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane?

The InChIKey is KTGLTPHFMITONR-HUHPOCSMSA-N. The full InChI is InChI=1S/4C31H37ClF3N7O2.6H2S/c2*1-6-26(43)41-13-12-40(16-21(41)15-36-3)28-22-14-20(2)42(27-23(31(33,34)35)8-7-9-24(27)32)17-25(22)37-29(38-28)44-19-30(10-11-30)18-39(4)5;2*1-5-26(43)41-14-13-40(16-21(41)9-12-36)28-22-15-20(2)42(27-23(31(33,34)35)7-6-8-24(27)32)17-25(22)37-29(38-28)44-19-30(10-11-30)18-39(3)4;;;;;;/h2*6-9,20-21H,1,10-19H2,2,4-5H3;2*5-8,20-21H,1,9-11,13-19H2,2-4H3;6*1H2/t2*20-,21-;2*20-,21?;;;;;;/m0000....../s1.

What are the key properties of bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane?

bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane has a molecular weight of 2733.02 g/mol, XLogP of 20.44, 36 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(2R)-4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one);bis(2-[4-[(6S)-7-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile);sulfane is sourced from PubChem (CID 167608845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).