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

C38H59N7O2Si — CID 58324956

IUPAC4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)Oc1ncccc1CNc1ncc(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/C38H59N7O2Si/c1-25(2)46-35-28(9-8-14-40-35)22-42-36-43-23-31(20-39)34(45-36)44-24-38-17-27-15-29(18-38)33(30(16-27)19-38)41-21-26-10-12-32(13-11-26)47-48(6,7)37(3,4)5/h8-9,14,23,25-27,29-30,32-33,41H,10-13,15-19,21-22,24H2,1-7H3,(H2,42,43,44,45)/t26?,27?,29-,30+,32?,33?,38?
InChIKeyPOTSZVLWQBAKAZ-FLFMNMOLSA-N
MW674.02 g/mol
LogP7.92
Rot. Bonds13

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

4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324956) has the molecular formula C38H59N7O2Si and a molecular weight of 674.02 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-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-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58324956
Molecular FormulaC38H59N7O2Si
Molecular Weight674.02 g/mol
Exact Mass673.45
IUPAC Name4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)Oc1ncccc1CNc1ncc(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/C38H59N7O2Si/c1-25(2)46-35-28(9-8-14-40-35)22-42-36-43-23-31(20-39)34(45-36)44-24-38-17-27-15-29(18-38)33(30(16-27)19-38)41-21-26-10-12-32(13-11-26)47-48(6,7)37(3,4)5/h8-9,14,23,25-27,29-30,32-33,41H,10-13,15-19,21-22,24H2,1-7H3,(H2,42,43,44,45)/t26?,27?,29-,30+,32?,33?,38?
InChIKeyPOTSZVLWQBAKAZ-FLFMNMOLSA-N
XLogP7.92
TPSA117.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.02
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile with MolForge

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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-propan-2-yloxy-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-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 58324956) is 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is CC(C)Oc1ncccc1CNc1ncc(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-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is POTSZVLWQBAKAZ-FLFMNMOLSA-N. The full InChI is InChI=1S/C38H59N7O2Si/c1-25(2)46-35-28(9-8-14-40-35)22-42-36-43-23-31(20-39)34(45-36)44-24-38-17-27-15-29(18-38)33(30(16-27)19-38)41-21-26-10-12-32(13-11-26)47-48(6,7)37(3,4)5/h8-9,14,23,25-27,29-30,32-33,41H,10-13,15-19,21-22,24H2,1-7H3,(H2,42,43,44,45)/t26?,27?,29-,30+,32?,33?,38?.
What are the key properties of 4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 674.02 g/mol, XLogP of 7.92, 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-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).