(2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

C21H24F2N8O — CID 157044435

IUPAC(2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(N3C[C@@H]4[C@H](C3)C4(F)F)c2nc1C
InChIInChI=1S/C21H24F2N8O/c1-11-12(2)26-18-17(25-11)19(31-8-14-15(9-31)21(14,22)23)28-20(27-18)30-4-5-32-16(10-30)13-6-24-29(3)7-13/h6-7,14-16H,4-5,8-10H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyFRARWLBCBGZKJE-OWCLPIDISA-N
MW442.47 g/mol
LogP2.05
Rot. Bonds3

About (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

(2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157044435) has the molecular formula C21H24F2N8O and a molecular weight of 442.47 g/mol. Its IUPAC name is (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID157044435
Molecular FormulaC21H24F2N8O
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name(2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(N3C[C@@H]4[C@H](C3)C4(F)F)c2nc1C
InChIInChI=1S/C21H24F2N8O/c1-11-12(2)26-18-17(25-11)19(31-8-14-15(9-31)21(14,22)23)28-20(27-18)30-4-5-32-16(10-30)13-6-24-29(3)7-13/h6-7,14-16H,4-5,8-10H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyFRARWLBCBGZKJE-OWCLPIDISA-N
XLogP2.05
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (CID 157044435) is (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is Cc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(N3C[C@@H]4[C@H](C3)C4(F)F)c2nc1C.
What is the InChIKey of (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is FRARWLBCBGZKJE-OWCLPIDISA-N. The full InChI is InChI=1S/C21H24F2N8O/c1-11-12(2)26-18-17(25-11)19(31-8-14-15(9-31)21(14,22)23)28-20(27-18)30-4-5-32-16(10-30)13-6-24-29(3)7-13/h6-7,14-16H,4-5,8-10H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
(2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 442.47 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157044435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).