(2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

C22H25F2N7O — CID 157044445

IUPAC(2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(C3=CCC(F)(F)CC3)c2nc1C
InChIInChI=1S/C22H25F2N7O/c1-13-14(2)27-20-19(26-13)18(15-4-6-22(23,24)7-5-15)28-21(29-20)31-8-9-32-17(12-31)16-10-25-30(3)11-16/h4,10-11,17H,5-9,12H2,1-3H3/t17-/m1/s1
InChIKeyZOOJBJVRBVZXDW-QGZVFWFLSA-N
MW441.49 g/mol
LogP3.55
Rot. Bonds3

About (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

(2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157044445) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID157044445
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name(2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(C3=CCC(F)(F)CC3)c2nc1C
InChIInChI=1S/C22H25F2N7O/c1-13-14(2)27-20-19(26-13)18(15-4-6-22(23,24)7-5-15)28-21(29-20)31-8-9-32-17(12-31)16-10-25-30(3)11-16/h4,10-11,17H,5-9,12H2,1-3H3/t17-/m1/s1
InChIKeyZOOJBJVRBVZXDW-QGZVFWFLSA-N
XLogP3.55
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (CID 157044445) is (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is Cc1nc2nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc(C3=CCC(F)(F)CC3)c2nc1C.
What is the InChIKey of (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is ZOOJBJVRBVZXDW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-13-14(2)27-20-19(26-13)18(15-4-6-22(23,24)7-5-15)28-21(29-20)31-8-9-32-17(12-31)16-10-25-30(3)11-16/h4,10-11,17H,5-9,12H2,1-3H3/t17-/m1/s1.
What are the key properties of (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
(2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 441.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(4,4-difluorocyclohexen-1-yl)-6,7-dimethylpteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157044445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).