4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

C31H39F3N6O — CID 76761099

IUPAC4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C31H39F3N6O/c32-31(33,34)26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)
InChIKeyPFXZPRPRJUKPGZ-UHFFFAOYSA-N
MW568.69 g/mol
LogP5.73
Rot. Bonds9

About 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76761099) has the molecular formula C31H39F3N6O and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76761099
Molecular FormulaC31H39F3N6O
Molecular Weight568.69 g/mol
Exact Mass568.31
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C31H39F3N6O/c32-31(33,34)26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40)
InChIKeyPFXZPRPRJUKPGZ-UHFFFAOYSA-N
XLogP5.73
TPSA105.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76761099) is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2.
What is the InChIKey of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is PFXZPRPRJUKPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O/c32-31(33,34)26-4-2-1-3-21(26)16-37-29-38-17-24(14-35)28(40-29)39-18-30-11-20-9-22(12-30)27(23(10-20)13-30)36-15-19-5-7-25(41)8-6-19/h1-4,17,19-20,22-23,25,27,36,41H,5-13,15-16,18H2,(H2,37,38,39,40).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 568.69 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76761099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).