4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C24H27F3N6O — CID 58324717

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H27F3N6O/c25-24(26,27)34-19-4-2-1-3-15(19)11-30-22-31-12-18(10-28)21(33-22)32-13-23-7-14-5-16(8-23)20(29)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,29H2,(H2,30,31,32,33)/t14?,16-,17+,20?,23?
InChIKeyLIRWJKQRVLNGHR-CVVPBCRKSA-N
MW472.52 g/mol
LogP4.42
Rot. Bonds7

About 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324717) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324717
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H27F3N6O/c25-24(26,27)34-19-4-2-1-3-15(19)11-30-22-31-12-18(10-28)21(33-22)32-13-23-7-14-5-16(8-23)20(29)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,29H2,(H2,30,31,32,33)/t14?,16-,17+,20?,23?
InChIKeyLIRWJKQRVLNGHR-CVVPBCRKSA-N
XLogP4.42
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324717) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is LIRWJKQRVLNGHR-CVVPBCRKSA-N. The full InChI is InChI=1S/C24H27F3N6O/c25-24(26,27)34-19-4-2-1-3-15(19)11-30-22-31-12-18(10-28)21(33-22)32-13-23-7-14-5-16(8-23)20(29)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,29H2,(H2,30,31,32,33)/t14?,16-,17+,20?,23?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 472.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).