N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine

C19H24F2N6O — CID 139319746

IUPACN-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine
SMILESCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3C[C@@H]4C[C@H]3CO4)n2)n1
InChIInChI=1S/C19H24F2N6O/c1-12-4-7-27(25-12)18-23-16(22-13-2-5-19(20,21)6-3-13)9-17(24-18)26-10-15-8-14(26)11-28-15/h4,7,9,13-15H,2-3,5-6,8,10-11H2,1H3,(H,22,23,24)/t14-,15-/m0/s1
InChIKeyNZIMPWJAVKYOJV-GJZGRUSLSA-N
MW390.44 g/mol
LogP2.94
Rot. Bonds4

About N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine (PubChem CID 139319746) has the molecular formula C19H24F2N6O and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine
PubChem CID139319746
Molecular FormulaC19H24F2N6O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine
SMILESCc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3C[C@@H]4C[C@H]3CO4)n2)n1
InChIInChI=1S/C19H24F2N6O/c1-12-4-7-27(25-12)18-23-16(22-13-2-5-19(20,21)6-3-13)9-17(24-18)26-10-15-8-14(26)11-28-15/h4,7,9,13-15H,2-3,5-6,8,10-11H2,1H3,(H,22,23,24)/t14-,15-/m0/s1
InChIKeyNZIMPWJAVKYOJV-GJZGRUSLSA-N
XLogP2.94
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine (CID 139319746) is N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine is Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3C[C@@H]4C[C@H]3CO4)n2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine?
The InChIKey is NZIMPWJAVKYOJV-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24F2N6O/c1-12-4-7-27(25-12)18-23-16(22-13-2-5-19(20,21)6-3-13)9-17(24-18)26-10-15-8-14(26)11-28-15/h4,7,9,13-15H,2-3,5-6,8,10-11H2,1H3,(H,22,23,24)/t14-,15-/m0/s1.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine has a molecular weight of 390.44 g/mol, XLogP of 2.94, 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)-2-(3-methylpyrazol-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 139319746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).