(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine

C23H23F2N7O — CID 168887841

IUPAC(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine
SMILESC[C@H]1CN(c2nc(-c3ccc(F)cc3F)c3c(ncn3C)n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C23H23F2N7O/c1-13-9-31(11-19(33-13)14-8-27-32(10-14)16-4-5-16)23-28-20(17-6-3-15(24)7-18(17)25)21-22(29-23)26-12-30(21)2/h3,6-8,10,12-13,16,19H,4-5,9,11H2,1-2H3/t13-,19+/m0/s1
InChIKeyFHRWSBSTVIWVCM-ORAYPTAESA-N
MW451.48 g/mol
LogP3.81
Rot. Bonds4

About (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine

(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine (PubChem CID 168887841) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine.

Molecular Properties

Compound Name(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine
PubChem CID168887841
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine
SMILESC[C@H]1CN(c2nc(-c3ccc(F)cc3F)c3c(ncn3C)n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C23H23F2N7O/c1-13-9-31(11-19(33-13)14-8-27-32(10-14)16-4-5-16)23-28-20(17-6-3-15(24)7-18(17)25)21-22(29-23)26-12-30(21)2/h3,6-8,10,12-13,16,19H,4-5,9,11H2,1-2H3/t13-,19+/m0/s1
InChIKeyFHRWSBSTVIWVCM-ORAYPTAESA-N
XLogP3.81
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine?
The IUPAC name of (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine (CID 168887841) is (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine.
What is the SMILES notation for (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine?
The canonical SMILES for (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine is C[C@H]1CN(c2nc(-c3ccc(F)cc3F)c3c(ncn3C)n2)C[C@H](c2cnn(C3CC3)c2)O1.
What is the InChIKey of (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine?
The InChIKey is FHRWSBSTVIWVCM-ORAYPTAESA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-13-9-31(11-19(33-13)14-8-27-32(10-14)16-4-5-16)23-28-20(17-6-3-15(24)7-18(17)25)21-22(29-23)26-12-30(21)2/h3,6-8,10,12-13,16,19H,4-5,9,11H2,1-2H3/t13-,19+/m0/s1.
What are the key properties of (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine?
(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine has a molecular weight of 451.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine is sourced from PubChem (CID 168887841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).