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

C27H33F3N6O — CID 76761020

IUPAC4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C27H33F3N6O/c1-16(2)35-23-19-7-17-8-20(23)11-26(9-17,10-19)15-34-24-21(12-31)14-33-25(36-24)32-13-18-5-3-4-6-22(18)37-27(28,29)30/h3-6,14,16-17,19-20,23,35H,7-11,13,15H2,1-2H3,(H2,32,33,34,36)
InChIKeyVVVWVXMGSDQGMQ-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.46
Rot. Bonds9

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

4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76761020) has the molecular formula C27H33F3N6O and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76761020
Molecular FormulaC27H33F3N6O
Molecular Weight514.60 g/mol
Exact Mass514.27
IUPAC Name4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2
InChIInChI=1S/C27H33F3N6O/c1-16(2)35-23-19-7-17-8-20(23)11-26(9-17,10-19)15-34-24-21(12-31)14-33-25(36-24)32-13-18-5-3-4-6-22(18)37-27(28,29)30/h3-6,14,16-17,19-20,23,35H,7-11,13,15H2,1-2H3,(H2,32,33,34,36)
InChIKeyVVVWVXMGSDQGMQ-UHFFFAOYSA-N
XLogP5.46
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76761020) is 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CC(C)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2.
What is the InChIKey of 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is VVVWVXMGSDQGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O/c1-16(2)35-23-19-7-17-8-20(23)11-26(9-17,10-19)15-34-24-21(12-31)14-33-25(36-24)32-13-18-5-3-4-6-22(18)37-27(28,29)30/h3-6,14,16-17,19-20,23,35H,7-11,13,15H2,1-2H3,(H2,32,33,34,36).
What are the key properties of 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 514.60 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76761020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).