(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol

C23H20FN7O — CID 53252985

IUPAC(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5ccccc5F)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H20FN7O/c1-23(32,17-5-3-4-6-18(17)24)20-8-19(29-22(25)30-20)16-11-27-21-15(16)7-13(9-26-21)14-10-28-31(2)12-14/h3-12,32H,1-2H3,(H,26,27)(H2,25,29,30)/t23-/m0/s1
InChIKeyCNGHQZMMCLQZIU-QHCPKHFHSA-N
MW429.46 g/mol
LogP3.40
Rot. Bonds4

About (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol

(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol (PubChem CID 53252985) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol
PubChem CID53252985
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5ccccc5F)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H20FN7O/c1-23(32,17-5-3-4-6-18(17)24)20-8-19(29-22(25)30-20)16-11-27-21-15(16)7-13(9-26-21)14-10-28-31(2)12-14/h3-12,32H,1-2H3,(H,26,27)(H2,25,29,30)/t23-/m0/s1
InChIKeyCNGHQZMMCLQZIU-QHCPKHFHSA-N
XLogP3.40
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol?
The IUPAC name of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol (CID 53252985) is (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol?
The canonical SMILES for (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol is Cn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5ccccc5F)nc(N)n4)c3c2)cn1.
What is the InChIKey of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol?
The InChIKey is CNGHQZMMCLQZIU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-23(32,17-5-3-4-6-18(17)24)20-8-19(29-22(25)30-20)16-11-27-21-15(16)7-13(9-26-21)14-10-28-31(2)12-14/h3-12,32H,1-2H3,(H,26,27)(H2,25,29,30)/t23-/m0/s1.
What are the key properties of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol?
(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol has a molecular weight of 429.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 53252985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).