2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine

C21H30F2N6O — CID 139300064

IUPAC2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCC(C)(C)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1
InChIInChI=1S/C21H30F2N6O/c1-20(2,3)16-6-9-29(27-16)19-25-17(24-15-4-7-21(22,23)8-5-15)14-18(26-19)28-10-12-30-13-11-28/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3,(H,24,25,26)
InChIKeyDCURTMOONOTYIQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.79
Rot. Bonds4

About 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine

2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 139300064) has the molecular formula C21H30F2N6O and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID139300064
Molecular FormulaC21H30F2N6O
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCC(C)(C)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1
InChIInChI=1S/C21H30F2N6O/c1-20(2,3)16-6-9-29(27-16)19-25-17(24-15-4-7-21(22,23)8-5-15)14-18(26-19)28-10-12-30-13-11-28/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3,(H,24,25,26)
InChIKeyDCURTMOONOTYIQ-UHFFFAOYSA-N
XLogP3.79
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine (CID 139300064) is 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine is CC(C)(C)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1.
What is the InChIKey of 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is DCURTMOONOTYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O/c1-20(2,3)16-6-9-29(27-16)19-25-17(24-15-4-7-21(22,23)8-5-15)14-18(26-19)28-10-12-30-13-11-28/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine?
2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 420.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 139300064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).