1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol

C24H21F2N7O — CID 53252849

IUPAC1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(F)F)c4)cc23)nc(N)n1
InChIInChI=1S/C24H21F2N7O/c1-24(34,16-5-3-2-4-6-16)20-8-19(31-23(27)32-20)18-11-29-22-17(18)7-14(9-28-22)15-10-30-33(12-15)13-21(25)26/h2-12,21,34H,13H2,1H3,(H,28,29)(H2,27,31,32)
InChIKeyDAJIVGPWXYADSJ-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.99
Rot. Bonds6

About 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol

1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (PubChem CID 53252849) has the molecular formula C24H21F2N7O and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
PubChem CID53252849
Molecular FormulaC24H21F2N7O
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(F)F)c4)cc23)nc(N)n1
InChIInChI=1S/C24H21F2N7O/c1-24(34,16-5-3-2-4-6-16)20-8-19(31-23(27)32-20)18-11-29-22-17(18)7-14(9-28-22)15-10-30-33(12-15)13-21(25)26/h2-12,21,34H,13H2,1H3,(H,28,29)(H2,27,31,32)
InChIKeyDAJIVGPWXYADSJ-UHFFFAOYSA-N
XLogP3.99
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The IUPAC name of 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (CID 53252849) is 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol.
What is the SMILES notation for 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The canonical SMILES for 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is CC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(F)F)c4)cc23)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The InChIKey is DAJIVGPWXYADSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O/c1-24(34,16-5-3-2-4-6-16)20-8-19(31-23(27)32-20)18-11-29-22-17(18)7-14(9-28-22)15-10-30-33(12-15)13-21(25)26/h2-12,21,34H,13H2,1H3,(H,28,29)(H2,27,31,32).
What are the key properties of 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol has a molecular weight of 461.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is sourced from PubChem (CID 53252849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).