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

C25H23F2N7O — CID 53252806

IUPAC1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C(CF)CF)c4)cc23)nc(N)n1
InChIInChI=1S/C25H23F2N7O/c1-25(35,17-5-3-2-4-6-17)22-8-21(32-24(28)33-22)20-13-30-23-19(20)7-15(11-29-23)16-12-31-34(14-16)18(9-26)10-27/h2-8,11-14,18,35H,9-10H2,1H3,(H,29,30)(H2,28,32,33)
InChIKeyFXNWXZDTDXRLLF-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.20
Rot. Bonds7

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

1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (PubChem CID 53252806) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)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-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
PubChem CID53252806
Molecular FormulaC25H23F2N7O
Molecular Weight475.50 g/mol
Exact Mass475.19
IUPAC Name1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESCC(O)(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C(CF)CF)c4)cc23)nc(N)n1
InChIInChI=1S/C25H23F2N7O/c1-25(35,17-5-3-2-4-6-17)22-8-21(32-24(28)33-22)20-13-30-23-19(20)7-15(11-29-23)16-12-31-34(14-16)18(9-26)10-27/h2-8,11-14,18,35H,9-10H2,1H3,(H,29,30)(H2,28,32,33)
InChIKeyFXNWXZDTDXRLLF-UHFFFAOYSA-N
XLogP4.20
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.20
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-(1,3-difluoropropan-2-yl)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-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (CID 53252806) is 1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)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-(1,3-difluoropropan-2-yl)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-(1,3-difluoropropan-2-yl)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(C(CF)CF)c4)cc23)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The InChIKey is FXNWXZDTDXRLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-25(35,17-5-3-2-4-6-17)22-8-21(32-24(28)33-22)20-13-30-23-19(20)7-15(11-29-23)16-12-31-34(14-16)18(9-26)10-27/h2-8,11-14,18,35H,9-10H2,1H3,(H,29,30)(H2,28,32,33).
What are the key properties of 1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
1-[2-amino-6-[5-[1-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol has a molecular weight of 475.50 g/mol, XLogP of 4.20, 7 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-(1,3-difluoropropan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is sourced from PubChem (CID 53252806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).