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

C30H38F3N7O — CID 76760656

IUPAC4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCC(N)CC1)C(C3)C2
InChIInChI=1S/C30H38F3N7O/c31-30(32,33)41-25-4-2-1-3-19(25)15-36-28-37-16-22(14-34)27(40-28)38-17-29-11-18-9-20(12-29)26(21(10-18)13-29)39-24-7-5-23(35)6-8-24/h1-4,16,18,20-21,23-24,26,39H,5-13,15,17,35H2,(H2,36,37,38,40)
InChIKeyYMEXBYLQPKMQTF-UHFFFAOYSA-N
MW569.68 g/mol
LogP5.33
Rot. Bonds9

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

4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760656) has the molecular formula C30H38F3N7O and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760656
Molecular FormulaC30H38F3N7O
Molecular Weight569.68 g/mol
Exact Mass569.31
IUPAC Name4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCC(N)CC1)C(C3)C2
InChIInChI=1S/C30H38F3N7O/c31-30(32,33)41-25-4-2-1-3-19(25)15-36-28-37-16-22(14-34)27(40-28)38-17-29-11-18-9-20(12-29)26(21(10-18)13-29)39-24-7-5-23(35)6-8-24/h1-4,16,18,20-21,23-24,26,39H,5-13,15,17,35H2,(H2,36,37,38,40)
InChIKeyYMEXBYLQPKMQTF-UHFFFAOYSA-N
XLogP5.33
TPSA120.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76760656) is 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCC(N)CC1)C(C3)C2.
What is the InChIKey of 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is YMEXBYLQPKMQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O/c31-30(32,33)41-25-4-2-1-3-19(25)15-36-28-37-16-22(14-34)27(40-28)38-17-29-11-18-9-20(12-29)26(21(10-18)13-29)39-24-7-5-23(35)6-8-24/h1-4,16,18,20-21,23-24,26,39H,5-13,15,17,35H2,(H2,36,37,38,40).
What are the key properties of 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 569.68 g/mol, XLogP of 5.33, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).