(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C32H45F2N9OSi — CID 145428287

About (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145428287) has the molecular formula C32H45F2N9OSi and a molecular weight of 637.86 g/mol. Its IUPAC name is (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 145428287
• Molecular Formula: C32H45F2N9OSi
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.35
• IUPAC Name: (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CN1CCN(Cc2nn(CC(F)F)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4)n2)CC1
• InChI: InChI=1S/C32H45F2N9OSi/c1-31(2,3)45(6,7)44-21-32(4)20-37-29-23(16-35)14-22(15-24(29)32)25-8-9-36-30(38-25)39-26-18-43(19-28(33)34)40-27(26)17-42-12-10-41(5)11-13-42/h8-9,14-15,18,28,37H,10-13,17,19-21H2,1-7H3,(H,36,38,39)/t32-/m1/s1
• InChIKey: AFBJVYZESLOCMA-JGCGQSQUSA-N
• XLogP: 5.67
• TPSA: 107.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145428287) is (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is CN1CCN(Cc2nn(CC(F)F)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4)n2)CC1.

What is the InChIKey of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is AFBJVYZESLOCMA-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H45F2N9OSi/c1-31(2,3)45(6,7)44-21-32(4)20-37-29-23(16-35)14-22(15-24(29)32)25-8-9-36-30(38-25)39-26-18-43(19-28(33)34)40-27(26)17-42-12-10-41(5)11-13-42/h8-9,14-15,18,28,37H,10-13,17,19-21H2,1-7H3,(H,36,38,39)/t32-/m1/s1.

What are the key properties of (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 637.86 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145428287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).