6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile

C46H50F2N14O2Si — CID 158407983

About 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile

6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (PubChem CID 158407983) has the molecular formula C46H50F2N14O2Si and a molecular weight of 897.08 g/mol. Its IUPAC name is 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
• PubChem CID: 158407983
• Molecular Formula: C46H50F2N14O2Si
• Molecular Weight: 897.08 g/mol
• Exact Mass: 896.40
• IUPAC Name: 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)n3)n2)cn1.N#Cc1nc(-c2ccnc(Nc3ccc(CO)nc3)n2)ccc1N1CC[C@H](F)C1
• InChI: InChI=1S/C26H32FN7OSi.C20H18FN7O/c1-26(2,3)36(4,5)35-17-20-7-6-19(15-30-20)31-25-29-12-10-22(33-25)21-8-9-24(23(14-28)32-21)34-13-11-18(27)16-34;21-13-6-8-28(11-13)19-4-3-16(26-18(19)9-22)17-5-7-23-20(27-17)25-14-1-2-15(12-29)24-10-14/h6-10,12,15,18H,11,13,16-17H2,1-5H3,(H,29,31,33);1-5,7,10,13,29H,6,8,11-12H2,(H,23,25,27)/t18-;13-/m00/s1
• InChIKey: GYYAMWYYMQBQIP-ROYHHRPWSA-N
• XLogP: 8.21
• TPSA: 210.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.08
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

The IUPAC name of 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile (CID 158407983) is 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is CC(C)(C)[Si](C)(C)OCc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](F)C4)c(C#N)n3)n2)cn1.N#Cc1nc(-c2ccnc(Nc3ccc(CO)nc3)n2)ccc1N1CC[C@H](F)C1.

What is the InChIKey of 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

The InChIKey is GYYAMWYYMQBQIP-ROYHHRPWSA-N. The full InChI is InChI=1S/C26H32FN7OSi.C20H18FN7O/c1-26(2,3)36(4,5)35-17-20-7-6-19(15-30-20)31-25-29-12-10-22(33-25)21-8-9-24(23(14-28)32-21)34-13-11-18(27)16-34;21-13-6-8-28(11-13)19-4-3-16(26-18(19)9-22)17-5-7-23-20(27-17)25-14-1-2-15(12-29)24-10-14/h6-10,12,15,18H,11,13,16-17H2,1-5H3,(H,29,31,33);1-5,7,10,13,29H,6,8,11-12H2,(H,23,25,27)/t18-;13-/m00/s1.

What are the key properties of 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile?

6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 897.08 g/mol, XLogP of 8.21, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile;3-[(3S)-3-fluoropyrrolidin-1-yl]-6-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 158407983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).