1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane

C87H105ClF6N22O6S — CID 160851808

About 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane

1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane (PubChem CID 160851808) has the molecular formula C87H105ClF6N22O6S and a molecular weight of 1736.45 g/mol. Its IUPAC name is 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane.

Molecular Properties

• Compound Name: 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane
• PubChem CID: 160851808
• Molecular Formula: C87H105ClF6N22O6S
• Molecular Weight: 1736.45 g/mol
• Exact Mass: 1734.79
• IUPAC Name: 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane
• SMILES: S.[C-]#[N+]CC(CN(C)c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1ccnc3ccccc13)C2)N(C)C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN(C)C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C31H38N8O2.C29H33ClF3N7O2.C27H32F3N7O2.H2S/c1-6-29(40)38(5)23(18-32-2)19-37(4)30-25-14-17-39(28-13-15-33-26-12-8-7-11-24(26)28)20-27(25)34-31(35-30)41-21-22-10-9-16-36(22)3;1-4-25(41)40-14-13-39(16-20(40)15-34-2)27-21-10-12-38(24-9-5-8-22(30)26(24)29(31,32)33)17-23(21)35-28(36-27)42-18-19-7-6-11-37(19)3;1-5-24(38)37-13-12-36(17-19(37)16-31-2)25-20-10-11-35(23-9-7-6-8-21(23)27(28,29)30)18-22(20)32-26(33-25)39-15-14-34(3)4;/h6-8,11-13,15,22-23H,1,9-10,14,16-21H2,3-5H3;4-5,8-9,19-20H,1,6-7,10-18H2,3H3;5-9,19H,1,10-18H2,3-4H3;1H2/t22-,23?;19-,20?;;/m00../s1
• InChIKey: SJIVLTSWUZAZKC-OQYJKRGESA-N
• XLogP: 10.97
• TPSA: 221.09 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.45
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane?

The IUPAC name of 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane (CID 160851808) is 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane.

What is the SMILES notation for 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane?

The canonical SMILES for 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane is S.[C-]#[N+]CC(CN(C)c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(c1ccnc3ccccc13)C2)N(C)C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN(C)C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane?

The InChIKey is SJIVLTSWUZAZKC-OQYJKRGESA-N. The full InChI is InChI=1S/C31H38N8O2.C29H33ClF3N7O2.C27H32F3N7O2.H2S/c1-6-29(40)38(5)23(18-32-2)19-37(4)30-25-14-17-39(28-13-15-33-26-12-8-7-11-24(26)28)20-27(25)34-31(35-30)41-21-22-10-9-16-36(22)3;1-4-25(41)40-14-13-39(16-20(40)15-34-2)27-21-10-12-38(24-9-5-8-22(30)26(24)29(31,32)33)17-23(21)35-28(36-27)42-18-19-7-6-11-37(19)3;1-5-24(38)37-13-12-36(17-19(37)16-31-2)25-20-10-11-35(23-9-7-6-8-21(23)27(28,29)30)18-22(20)32-26(33-25)39-15-14-34(3)4;/h6-8,11-13,15,22-23H,1,9-10,14,16-21H2,3-5H3;4-5,8-9,19-20H,1,6-7,10-18H2,3H3;5-9,19H,1,10-18H2,3-4H3;1H2/t22-,23?;19-,20?;;/m00../s1.

What are the key properties of 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane?

1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane has a molecular weight of 1736.45 g/mol, XLogP of 10.97, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(dimethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N-[1-isocyano-3-[methyl-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]propan-2-yl]-N-methylprop-2-enamide;sulfane is sourced from PubChem (CID 160851808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).