4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C30H37F3N6O — CID 76760769

IUPAC4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCCCC1)C(C3)C2
InChIInChI=1S/C30H37F3N6O/c31-30(32,33)40-25-9-5-4-6-20(25)16-35-28-36-17-23(15-34)27(39-28)37-18-29-12-19-10-21(13-29)26(22(11-19)14-29)38-24-7-2-1-3-8-24/h4-6,9,17,19,21-22,24,26,38H,1-3,7-8,10-14,16,18H2,(H2,35,36,37,39)
InChIKeyQKPWYYAZAUTRCQ-UHFFFAOYSA-N
MW554.66 g/mol
LogP6.39
Rot. Bonds9

About 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760769) has the molecular formula C30H37F3N6O and a molecular weight of 554.66 g/mol. Its IUPAC name is 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760769
Molecular FormulaC30H37F3N6O
Molecular Weight554.66 g/mol
Exact Mass554.30
IUPAC Name4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCCCC1)C(C3)C2
InChIInChI=1S/C30H37F3N6O/c31-30(32,33)40-25-9-5-4-6-20(25)16-35-28-36-17-23(15-34)27(39-28)37-18-29-12-19-10-21(13-29)26(22(11-19)14-29)38-24-7-2-1-3-8-24/h4-6,9,17,19,21-22,24,26,38H,1-3,7-8,10-14,16,18H2,(H2,35,36,37,39)
InChIKeyQKPWYYAZAUTRCQ-UHFFFAOYSA-N
XLogP6.39
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76760769) is 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCCCC1)C(C3)C2.
What is the InChIKey of 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is QKPWYYAZAUTRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O/c31-30(32,33)40-25-9-5-4-6-20(25)16-35-28-36-17-23(15-34)27(39-28)37-18-29-12-19-10-21(13-29)26(22(11-19)14-29)38-24-7-2-1-3-8-24/h4-6,9,17,19,21-22,24,26,38H,1-3,7-8,10-14,16,18H2,(H2,35,36,37,39).
What are the key properties of 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 554.66 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).