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

C24H27F3N6 — CID 58325275

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H27F3N6/c25-24(26,27)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?
InChIKeyNTRMDELOOLJPGQ-CVVPBCRKSA-N
MW456.52 g/mol
LogP4.54
Rot. Bonds6

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

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325275) has the molecular formula C24H27F3N6 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325275
Molecular FormulaC24H27F3N6
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H27F3N6/c25-24(26,27)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?
InChIKeyNTRMDELOOLJPGQ-CVVPBCRKSA-N
XLogP4.54
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58325275) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2C(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-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is NTRMDELOOLJPGQ-CVVPBCRKSA-N. The full InChI is InChI=1S/C24H27F3N6/c25-24(26,27)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-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 456.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).