[2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol

C22H20F2N6O2S — CID 67110610

IUPAC[2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
SMILESOC(O)(c1c(F)cc(-n2ccc3cnc(Nc4cccnc4)nc32)cc1F)N1CCSCC1
InChIInChI=1S/C22H20F2N6O2S/c23-17-10-16(11-18(24)19(17)22(31,32)29-6-8-33-9-7-29)30-5-3-14-12-26-21(28-20(14)30)27-15-2-1-4-25-13-15/h1-5,10-13,31-32H,6-9H2,(H,26,27,28)
InChIKeyKAOJYVLHIAZUGA-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.98
Rot. Bonds5

About [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol

[2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol (PubChem CID 67110610) has the molecular formula C22H20F2N6O2S and a molecular weight of 470.51 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
PubChem CID67110610
Molecular FormulaC22H20F2N6O2S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name[2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
SMILESOC(O)(c1c(F)cc(-n2ccc3cnc(Nc4cccnc4)nc32)cc1F)N1CCSCC1
InChIInChI=1S/C22H20F2N6O2S/c23-17-10-16(11-18(24)19(17)22(31,32)29-6-8-33-9-7-29)30-5-3-14-12-26-21(28-20(14)30)27-15-2-1-4-25-13-15/h1-5,10-13,31-32H,6-9H2,(H,26,27,28)
InChIKeyKAOJYVLHIAZUGA-UHFFFAOYSA-N
XLogP2.98
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The IUPAC name of [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol (CID 67110610) is [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol.
What is the SMILES notation for [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The canonical SMILES for [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol is OC(O)(c1c(F)cc(-n2ccc3cnc(Nc4cccnc4)nc32)cc1F)N1CCSCC1.
What is the InChIKey of [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The InChIKey is KAOJYVLHIAZUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S/c23-17-10-16(11-18(24)19(17)22(31,32)29-6-8-33-9-7-29)30-5-3-14-12-26-21(28-20(14)30)27-15-2-1-4-25-13-15/h1-5,10-13,31-32H,6-9H2,(H,26,27,28).
What are the key properties of [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
[2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol has a molecular weight of 470.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol is sourced from PubChem (CID 67110610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).