[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol

C22H20ClN3O2 — CID 54165380

IUPAC[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol
SMILESCC(C)n1cc(-c2ccc(Oc3ccccc3)c(CO)c2)c2c(Cl)ncnc21
InChIInChI=1S/C22H20ClN3O2/c1-14(2)26-11-18(20-21(23)24-13-25-22(20)26)15-8-9-19(16(10-15)12-27)28-17-6-4-3-5-7-17/h3-11,13-14,27H,12H2,1-2H3
InChIKeyORHDEJKRVAOJNT-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.62
Rot. Bonds5

About [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol

[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol (PubChem CID 54165380) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol.

Molecular Properties

Compound Name[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol
PubChem CID54165380
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol
SMILESCC(C)n1cc(-c2ccc(Oc3ccccc3)c(CO)c2)c2c(Cl)ncnc21
InChIInChI=1S/C22H20ClN3O2/c1-14(2)26-11-18(20-21(23)24-13-25-22(20)26)15-8-9-19(16(10-15)12-27)28-17-6-4-3-5-7-17/h3-11,13-14,27H,12H2,1-2H3
InChIKeyORHDEJKRVAOJNT-UHFFFAOYSA-N
XLogP5.62
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol?
The IUPAC name of [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol (CID 54165380) is [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol.
What is the SMILES notation for [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol?
The canonical SMILES for [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol is CC(C)n1cc(-c2ccc(Oc3ccccc3)c(CO)c2)c2c(Cl)ncnc21.
What is the InChIKey of [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol?
The InChIKey is ORHDEJKRVAOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-14(2)26-11-18(20-21(23)24-13-25-22(20)26)15-8-9-19(16(10-15)12-27)28-17-6-4-3-5-7-17/h3-11,13-14,27H,12H2,1-2H3.
What are the key properties of [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol?
[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol has a molecular weight of 393.87 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol is sourced from PubChem (CID 54165380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).