2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C24H21F3N4O5 — CID 68638979

IUPAC2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOCC1OC(n2ccc3c(N(c4ccccc4)c4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O
InChIInChI=1S/C24H21F3N4O5/c25-24(26,27)36-16-8-6-15(7-9-16)31(14-4-2-1-3-5-14)22-17-10-11-30(21(17)28-13-29-22)23-20(34)19(33)18(12-32)35-23/h1-11,13,18-20,23,32-34H,12H2
InChIKeyJQWDXJYVGQIGHS-UHFFFAOYSA-N
MW502.45 g/mol
LogP3.41
Rot. Bonds6

About 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 68638979) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID68638979
Molecular FormulaC24H21F3N4O5
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESOCC1OC(n2ccc3c(N(c4ccccc4)c4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O
InChIInChI=1S/C24H21F3N4O5/c25-24(26,27)36-16-8-6-15(7-9-16)31(14-4-2-1-3-5-14)22-17-10-11-30(21(17)28-13-29-22)23-20(34)19(33)18(12-32)35-23/h1-11,13,18-20,23,32-34H,12H2
InChIKeyJQWDXJYVGQIGHS-UHFFFAOYSA-N
XLogP3.41
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 68638979) is 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is OCC1OC(n2ccc3c(N(c4ccccc4)c4ccc(OC(F)(F)F)cc4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is JQWDXJYVGQIGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c25-24(26,27)36-16-8-6-15(7-9-16)31(14-4-2-1-3-5-14)22-17-10-11-30(21(17)28-13-29-22)23-20(34)19(33)18(12-32)35-23/h1-11,13,18-20,23,32-34H,12H2.
What are the key properties of 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 502.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 68638979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).