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

C24H22FN7O — CID 53252807

IUPAC1-[2-amino-6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CCF)c4)cc23)nc(N)n1
InChIInChI=1S/C24H22FN7O/c1-24(33,17-5-3-2-4-6-17)21-10-20(30-23(26)31-21)19-13-28-22-18(19)9-15(11-27-22)16-12-29-32(14-16)8-7-25/h2-6,9-14,33H,7-8H2,1H3,(H,27,28)(H2,26,30,31)
InChIKeyKEZNBIHEQXEDCI-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.69
Rot. Bonds6

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

1-[2-amino-6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (PubChem CID 53252807) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-[2-amino-6-[5-[1-(2-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
PubChem CID53252807
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name1-[2-amino-6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(CCF)c4)cc23)nc(N)n1
InChIInChI=1S/C24H22FN7O/c1-24(33,17-5-3-2-4-6-17)21-10-20(30-23(26)31-21)19-13-28-22-18(19)9-15(11-27-22)16-12-29-32(14-16)8-7-25/h2-6,9-14,33H,7-8H2,1H3,(H,27,28)(H2,26,30,31)
InChIKeyKEZNBIHEQXEDCI-UHFFFAOYSA-N
XLogP3.69
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.69
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-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (CID 53252807) is 1-[2-amino-6-[5-[1-(2-fluoroethyl)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-fluoroethyl)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-fluoroethyl)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(CCF)c4)cc23)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The InChIKey is KEZNBIHEQXEDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-24(33,17-5-3-2-4-6-17)21-10-20(30-23(26)31-21)19-13-28-22-18(19)9-15(11-27-22)16-12-29-32(14-16)8-7-25/h2-6,9-14,33H,7-8H2,1H3,(H,27,28)(H2,26,30,31).
What are the key properties of 1-[2-amino-6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
1-[2-amino-6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol has a molecular weight of 443.49 g/mol, XLogP of 3.69, 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-fluoroethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is sourced from PubChem (CID 53252807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).