2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C44H69FN8O3Si2 — CID 158100618

About 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158100618) has the molecular formula C44H69FN8O3Si2 and a molecular weight of 833.26 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158100618
• Molecular Formula: C44H69FN8O3Si2
• Molecular Weight: 833.26 g/mol
• Exact Mass: 832.50
• IUPAC Name: 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CCO[Si](C)(C)C(C)(C)C)C4)ncc2F)C1.CC(C)(C)[Si](C)(C)OCCN1Cc2ccc(N)cc2C1
• InChI: InChI=1S/C28H41FN6O2Si.C16H28N2OSi/c1-7-25(36)35-12-8-9-23(19-35)31-26-24(29)16-30-27(33-26)32-22-11-10-20-17-34(18-21(20)15-22)13-14-37-38(5,6)28(2,3)4;1-16(2,3)20(4,5)19-9-8-18-11-13-6-7-15(17)10-14(13)12-18/h7,10-11,15-16,23H,1,8-9,12-14,17-19H2,2-6H3,(H2,30,31,32,33);6-7,10H,8-9,11-12,17H2,1-5H3/t23-;/m1./s1
• InChIKey: FPFFBJGRMWRANN-GNAFDRTKSA-N
• XLogP: 8.89
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.26
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 158100618) is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CCO[Si](C)(C)C(C)(C)C)C4)ncc2F)C1.CC(C)(C)[Si](C)(C)OCCN1Cc2ccc(N)cc2C1.

What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is FPFFBJGRMWRANN-GNAFDRTKSA-N. The full InChI is InChI=1S/C28H41FN6O2Si.C16H28N2OSi/c1-7-25(36)35-12-8-9-23(19-35)31-26-24(29)16-30-27(33-26)32-22-11-10-20-17-34(18-21(20)15-22)13-14-37-38(5,6)28(2,3)4;1-16(2,3)20(4,5)19-9-8-18-11-13-6-7-15(17)10-14(13)12-18/h7,10-11,15-16,23H,1,8-9,12-14,17-19H2,2-6H3,(H2,30,31,32,33);6-7,10H,8-9,11-12,17H2,1-5H3/t23-;/m1./s1.

What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 833.26 g/mol, XLogP of 8.89, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158100618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).