4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

C37H57N7OSSi — CID 58325089

IUPAC4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O[Si](C)(C)C(C)(C)C)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C37H57N7OSSi/c1-7-46-34-27(9-8-14-39-34)22-41-35-42-23-30(20-38)33(44-35)43-24-37-17-26-15-28(18-37)32(29(16-26)19-37)40-21-25-10-12-31(13-11-25)45-47(5,6)36(2,3)4/h8-9,14,23,25-26,28-29,31-32,40H,7,10-13,15-19,21-22,24H2,1-6H3,(H2,41,42,43,44)/t25?,26?,28-,29+,31?,32?,37?
InChIKeyXWVWIMNEAJATBZ-FQGHJCROSA-N
MW676.06 g/mol
LogP8.24
Rot. Bonds13

About 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325089) has the molecular formula C37H57N7OSSi and a molecular weight of 676.06 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58325089
Molecular FormulaC37H57N7OSSi
Molecular Weight676.06 g/mol
Exact Mass675.41
IUPAC Name4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O[Si](C)(C)C(C)(C)C)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C37H57N7OSSi/c1-7-46-34-27(9-8-14-39-34)22-41-35-42-23-30(20-38)33(44-35)43-24-37-17-26-15-28(18-37)32(29(16-26)19-37)40-21-25-10-12-31(13-11-25)45-47(5,6)36(2,3)4/h8-9,14,23,25-26,28-29,31-32,40H,7,10-13,15-19,21-22,24H2,1-6H3,(H2,41,42,43,44)/t25?,26?,28-,29+,31?,32?,37?
InChIKeyXWVWIMNEAJATBZ-FQGHJCROSA-N
XLogP8.24
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.06
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 58325089) is 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O[Si](C)(C)C(C)(C)C)CC2)[C@@H](C4)C3)n1.
What is the InChIKey of 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is XWVWIMNEAJATBZ-FQGHJCROSA-N. The full InChI is InChI=1S/C37H57N7OSSi/c1-7-46-34-27(9-8-14-39-34)22-41-35-42-23-30(20-38)33(44-35)43-24-37-17-26-15-28(18-37)32(29(16-26)19-37)40-21-25-10-12-31(13-11-25)45-47(5,6)36(2,3)4/h8-9,14,23,25-26,28-29,31-32,40H,7,10-13,15-19,21-22,24H2,1-6H3,(H2,41,42,43,44)/t25?,26?,28-,29+,31?,32?,37?.
What are the key properties of 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 676.06 g/mol, XLogP of 8.24, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).