(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C24H26F2N8O4 — CID 155549597

IUPAC(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6cnn(C(F)F)c6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26F2N8O4/c25-24(26)34-10-15(9-30-34)14-1-3-16(4-2-14)31-5-7-32(8-6-31)21-18-22(28-12-27-21)33(13-29-18)23-20(37)19(36)17(11-35)38-23/h1-4,9-10,12-13,17,19-20,23-24,35-37H,5-8,11H2/t17-,19-,20-,23-/m1/s1
InChIKeyQDFSJBOZHCYIER-ZDXOVATRSA-N
MW528.52 g/mol
LogP1.02
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155549597) has the molecular formula C24H26F2N8O4 and a molecular weight of 528.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155549597
Molecular FormulaC24H26F2N8O4
Molecular Weight528.52 g/mol
Exact Mass528.20
IUPAC Name(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6cnn(C(F)F)c6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26F2N8O4/c25-24(26)34-10-15(9-30-34)14-1-3-16(4-2-14)31-5-7-32(8-6-31)21-18-22(28-12-27-21)33(13-29-18)23-20(37)19(36)17(11-35)38-23/h1-4,9-10,12-13,17,19-20,23-24,35-37H,5-8,11H2/t17-,19-,20-,23-/m1/s1
InChIKeyQDFSJBOZHCYIER-ZDXOVATRSA-N
XLogP1.02
TPSA137.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 155549597) is (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6cnn(C(F)F)c6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QDFSJBOZHCYIER-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H26F2N8O4/c25-24(26)34-10-15(9-30-34)14-1-3-16(4-2-14)31-5-7-32(8-6-31)21-18-22(28-12-27-21)33(13-29-18)23-20(37)19(36)17(11-35)38-23/h1-4,9-10,12-13,17,19-20,23-24,35-37H,5-8,11H2/t17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 528.52 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]piperazin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155549597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).