bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane

C125H192F11N33O12S8 — CID 160939893

About bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane

bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane (PubChem CID 160939893) has the molecular formula C125H192F11N33O12S8 and a molecular weight of 2814.64 g/mol. Its IUPAC name is bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane.

Molecular Properties

• Compound Name: bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane
• PubChem CID: 160939893
• Molecular Formula: C125H192F11N33O12S8
• Molecular Weight: 2814.64 g/mol
• Exact Mass: 2812.30
• IUPAC Name: bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane
• SMILES: C=C(F)C(=O)N(CC)[C@H](C)CC#N.C=C(F)C(=O)O.CCC[C@H](C)CC#N.CCN(C(=O)OC(C)(C)C)[C@H](C)CC#N.CCN(C(=O)OC(C)(C)C)[C@H](C)CC#N.CN1CCC[C@H]1COc1nc(N)c2c(n1)CNCC2.Cc1cc2[nH]ncc2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C(F)(F)F.Cc1cc2[nH]ncc2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C(F)(F)F.Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C(F)(F)F.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C27H34F3N7O2.2C22H26F3N7O.C13H21N5O.2C11H20N2O2.C9H13FN2O.C7H13N.C3H3FO2.8H2S/c1-16-12-21-19(13-32-37(21)22-7-3-4-11-38-22)24(23(16)27(28,29)30)36-10-8-18-20(14-36)33-26(34-25(18)31)39-15-17-6-5-9-35(17)2;2*1-12-8-16-15(9-27-30-16)19(18(12)22(23,24)25)32-7-5-14-17(10-32)28-21(29-20(14)26)33-11-13-4-3-6-31(13)2;1-18-6-2-3-9(18)8-19-13-16-11-7-15-5-4-10(11)12(14)17-13;2*1-6-13(9(2)7-8-12)10(14)15-11(3,4)5;1-4-12(7(2)5-6-11)9(13)8(3)10;1-3-4-7(2)5-6-8;1-2(4)3(5)6;;;;;;;;/h12-13,17,22H,3-11,14-15H2,1-2H3,(H2,31,33,34);2*8-9,13H,3-7,10-11H2,1-2H3,(H,27,30)(H2,26,28,29);9,15H,2-8H2,1H3,(H2,14,16,17);2*9H,6-7H2,1-5H3;7H,3-5H2,1-2H3;7H,3-5H2,1-2H3;1H2,(H,5,6);8*1H2/t17-,22?;2*13-;3*9-;2*7-;;;;;;;;;/m00001110........./s1
• InChIKey: SUJGFKUHUZWARG-VLXJUFDGSA-N
• XLogP: 21.75
• TPSA: 575.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2814.64
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

The IUPAC name of bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane (CID 160939893) is bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);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(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

The canonical SMILES for bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane is C=C(F)C(=O)N(CC)[C@H](C)CC#N.C=C(F)C(=O)O.CCC[C@H](C)CC#N.CCN(C(=O)OC(C)(C)C)[C@H](C)CC#N.CCN(C(=O)OC(C)(C)C)[C@H](C)CC#N.CN1CCC[C@H]1COc1nc(N)c2c(n1)CNCC2.Cc1cc2[nH]ncc2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C(F)(F)F.Cc1cc2[nH]ncc2c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C(F)(F)F.Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(N)nc(OC[C@@H]4CCCN4C)nc3C2)c1C(F)(F)F.S.S.S.S.S.S.S.S.

What is the InChIKey of bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

The InChIKey is SUJGFKUHUZWARG-VLXJUFDGSA-N. The full InChI is InChI=1S/C27H34F3N7O2.2C22H26F3N7O.C13H21N5O.2C11H20N2O2.C9H13FN2O.C7H13N.C3H3FO2.8H2S/c1-16-12-21-19(13-32-37(21)22-7-3-4-11-38-22)24(23(16)27(28,29)30)36-10-8-18-20(14-36)33-26(34-25(18)31)39-15-17-6-5-9-35(17)2;2*1-12-8-16-15(9-27-30-16)19(18(12)22(23,24)25)32-7-5-14-17(10-32)28-21(29-20(14)26)33-11-13-4-3-6-31(13)2;1-18-6-2-3-9(18)8-19-13-16-11-7-15-5-4-10(11)12(14)17-13;2*1-6-13(9(2)7-8-12)10(14)15-11(3,4)5;1-4-12(7(2)5-6-11)9(13)8(3)10;1-3-4-7(2)5-6-8;1-2(4)3(5)6;;;;;;;;/h12-13,17,22H,3-11,14-15H2,1-2H3,(H2,31,33,34);2*8-9,13H,3-7,10-11H2,1-2H3,(H,27,30)(H2,26,28,29);9,15H,2-8H2,1H3,(H2,14,16,17);2*9H,6-7H2,1-5H3;7H,3-5H2,1-2H3;7H,3-5H2,1-2H3;1H2,(H,5,6);8*1H2/t17-,22?;2*13-;3*9-;2*7-;;;;;;;;;/m00001110........./s1.

What are the key properties of bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane?

bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane has a molecular weight of 2814.64 g/mol, XLogP of 21.75, 30 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl N-[(2R)-1-cyanopropan-2-yl]-N-ethylcarbamate);N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide;2-fluoroprop-2-enoic acid;(3S)-3-methylhexanenitrile;7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;bis(2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine;sulfane is sourced from PubChem (CID 160939893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).