N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C18H21F5N6O — CID 139300047

IUPACN-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESFC1(F)CCC(Nc2cc(N3CCOCC3)nc(-n3ccc(C(F)(F)F)n3)n2)CC1
InChIInChI=1S/C18H21F5N6O/c19-17(20)4-1-12(2-5-17)24-14-11-15(28-7-9-30-10-8-28)26-16(25-14)29-6-3-13(27-29)18(21,22)23/h3,6,11-12H,1-2,4-5,7-10H2,(H,24,25,26)
InChIKeyWDOUAOYZOMCMJL-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.51
Rot. Bonds4

About N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 139300047) has the molecular formula C18H21F5N6O and a molecular weight of 432.40 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID139300047
Molecular FormulaC18H21F5N6O
Molecular Weight432.40 g/mol
Exact Mass432.17
IUPAC NameN-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESFC1(F)CCC(Nc2cc(N3CCOCC3)nc(-n3ccc(C(F)(F)F)n3)n2)CC1
InChIInChI=1S/C18H21F5N6O/c19-17(20)4-1-12(2-5-17)24-14-11-15(28-7-9-30-10-8-28)26-16(25-14)29-6-3-13(27-29)18(21,22)23/h3,6,11-12H,1-2,4-5,7-10H2,(H,24,25,26)
InChIKeyWDOUAOYZOMCMJL-UHFFFAOYSA-N
XLogP3.51
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 139300047) is N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is FC1(F)CCC(Nc2cc(N3CCOCC3)nc(-n3ccc(C(F)(F)F)n3)n2)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is WDOUAOYZOMCMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5N6O/c19-17(20)4-1-12(2-5-17)24-14-11-15(28-7-9-30-10-8-28)26-16(25-14)29-6-3-13(27-29)18(21,22)23/h3,6,11-12H,1-2,4-5,7-10H2,(H,24,25,26).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 432.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 139300047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).