tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane

C72H105F6N17O6S2Si2 — CID 157292784

About tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane

tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane (PubChem CID 157292784) has the molecular formula C72H105F6N17O6S2Si2 and a molecular weight of 1539.04 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane
• PubChem CID: 157292784
• Molecular Formula: C72H105F6N17O6S2Si2
• Molecular Weight: 1539.04 g/mol
• Exact Mass: 1537.73
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1c(C(F)(F)F)ccc3c1cnn3COCC[Si](C)(C)C)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1c(C(F)(F)F)ccc3c1cnn3COCC[Si](C)(C)C)C2.S.S
• InChI: InChI=1S/C38H54F3N9O4Si.C34H47F3N8O2Si.2H2S/c1-37(2,3)54-36(51)49-18-17-48(22-26(49)12-14-42)34-28-13-16-47(23-31(28)44-35(45-34)53-24-27-9-8-15-46(27)4)33-29-21-43-50(25-52-19-20-55(5,6)7)32(29)11-10-30(33)38(39,40)41;1-42-14-6-8-25(42)22-47-33-40-29-21-43(16-12-26(29)32(41-33)44-15-5-7-24(20-44)11-13-38)31-27-19-39-45(23-46-17-18-48(2,3)4)30(27)10-9-28(31)34(35,36)37;;/h10-11,21,26-27H,8-9,12-13,15-20,22-25H2,1-7H3;9-10,19,24-25H,5-8,11-12,14-18,20-23H2,1-4H3;2*1H2/t26?,27-;24?,25-;;/m00../s1
• InChIKey: BAZNCHZRPFJBMD-SXRSJBQRSA-N
• XLogP: 13.08
• TPSA: 220.68 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.04
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane (CID 157292784) is tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane is CN1CCC[C@H]1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1c(C(F)(F)F)ccc3c1cnn3COCC[Si](C)(C)C)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1c(C(F)(F)F)ccc3c1cnn3COCC[Si](C)(C)C)C2.S.S.

What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane?

The InChIKey is BAZNCHZRPFJBMD-SXRSJBQRSA-N. The full InChI is InChI=1S/C38H54F3N9O4Si.C34H47F3N8O2Si.2H2S/c1-37(2,3)54-36(51)49-18-17-48(22-26(49)12-14-42)34-28-13-16-47(23-31(28)44-35(45-34)53-24-27-9-8-15-46(27)4)33-29-21-43-50(25-52-19-20-55(5,6)7)32(29)11-10-30(33)38(39,40)41;1-42-14-6-8-25(42)22-47-33-40-29-21-43(16-12-26(29)32(41-33)44-15-5-7-24(20-44)11-13-38)31-27-19-39-45(23-46-17-18-48(2,3)4)30(27)10-9-28(31)34(35,36)37;;/h10-11,21,26-27H,8-9,12-13,15-20,22-25H2,1-7H3;9-10,19,24-25H,5-8,11-12,14-18,20-23H2,1-4H3;2*1H2/t26?,27-;24?,25-;;/m00../s1.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane?

tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane has a molecular weight of 1539.04 g/mol, XLogP of 13.08, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;sulfane is sourced from PubChem (CID 157292784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).