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

C23H19ClFN7O — CID 67208920

IUPAC(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-chloro-2-fluorophenyl)ethanol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5cccc(Cl)c5F)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H19ClFN7O/c1-23(33,16-4-3-5-17(24)20(16)25)19-7-18(30-22(26)31-19)15-10-28-21-14(15)6-12(8-27-21)13-9-29-32(2)11-13/h3-11,33H,1-2H3,(H,27,28)(H2,26,30,31)/t23-/m0/s1
InChIKeySDOAYWDFIZSDGF-QHCPKHFHSA-N
MW463.90 g/mol
LogP4.05
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-(3-chloro-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-(3-chloro-2-fluorophenyl)ethanol (PubChem CID 67208920) has the molecular formula C23H19ClFN7O and a molecular weight of 463.90 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-(3-chloro-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-(3-chloro-2-fluorophenyl)ethanol
PubChem CID67208920
Molecular FormulaC23H19ClFN7O
Molecular Weight463.90 g/mol
Exact Mass463.13
IUPAC Name(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-chloro-2-fluorophenyl)ethanol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5cccc(Cl)c5F)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H19ClFN7O/c1-23(33,16-4-3-5-17(24)20(16)25)19-7-18(30-22(26)31-19)15-10-28-21-14(15)6-12(8-27-21)13-9-29-32(2)11-13/h3-11,33H,1-2H3,(H,27,28)(H2,26,30,31)/t23-/m0/s1
InChIKeySDOAYWDFIZSDGF-QHCPKHFHSA-N
XLogP4.05
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.05
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-(3-chloro-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-(3-chloro-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-(3-chloro-2-fluorophenyl)ethanol (CID 67208920) is (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-chloro-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-(3-chloro-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-(3-chloro-2-fluorophenyl)ethanol is Cn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5cccc(Cl)c5F)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-(3-chloro-2-fluorophenyl)ethanol?
The InChIKey is SDOAYWDFIZSDGF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19ClFN7O/c1-23(33,16-4-3-5-17(24)20(16)25)19-7-18(30-22(26)31-19)15-10-28-21-14(15)6-12(8-27-21)13-9-29-32(2)11-13/h3-11,33H,1-2H3,(H,27,28)(H2,26,30,31)/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-(3-chloro-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-(3-chloro-2-fluorophenyl)ethanol has a molecular weight of 463.90 g/mol, XLogP of 4.05, 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-(3-chloro-2-fluorophenyl)ethanol is sourced from PubChem (CID 67208920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).