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

C26H22FN5O2 — CID 70935063

IUPAC(1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
SMILESC[C@](O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4ccc(CO)cc4)cc23)nc(N)n1
InChIInChI=1S/C26H22FN5O2/c1-26(34,18-3-2-4-19(27)10-18)23-11-22(31-25(28)32-23)21-13-30-24-20(21)9-17(12-29-24)16-7-5-15(14-33)6-8-16/h2-13,33-34H,14H2,1H3,(H,29,30)(H2,28,31,32)/t26-/m0/s1
InChIKeyTUEINUZPSISIRR-SANMLTNESA-N
MW455.49 g/mol
LogP4.16
Rot. Bonds5

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

(1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 70935063) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
PubChem CID70935063
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name(1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
SMILESC[C@](O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4ccc(CO)cc4)cc23)nc(N)n1
InChIInChI=1S/C26H22FN5O2/c1-26(34,18-3-2-4-19(27)10-18)23-11-22(31-25(28)32-23)21-13-30-24-20(21)9-17(12-29-24)16-7-5-15(14-33)6-8-16/h2-13,33-34H,14H2,1H3,(H,29,30)(H2,28,31,32)/t26-/m0/s1
InChIKeyTUEINUZPSISIRR-SANMLTNESA-N
XLogP4.16
TPSA120.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol (CID 70935063) is (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol is C[C@](O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4ccc(CO)cc4)cc23)nc(N)n1.
What is the InChIKey of (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is TUEINUZPSISIRR-SANMLTNESA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-26(34,18-3-2-4-19(27)10-18)23-11-22(31-25(28)32-23)21-13-30-24-20(21)9-17(12-29-24)16-7-5-15(14-33)6-8-16/h2-13,33-34H,14H2,1H3,(H,29,30)(H2,28,31,32)/t26-/m0/s1.
What are the key properties of (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol?
(1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 455.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 70935063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).