2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

C17H16ClN7O — CID 164855158

IUPAC2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(Cl)nc4[nH]ccc34)nn2)n1
InChIInChI=1S/C17H16ClN7O/c1-17(2,26)13-5-3-4-10(20-13)8-25-9-12(23-24-25)14-11-6-7-19-15(11)22-16(18)21-14/h3-7,9,26H,8H2,1-2H3,(H,19,21,22)
InChIKeyHZDIUGMNMSWEHS-UHFFFAOYSA-N
MW369.82 g/mol
LogP2.54
Rot. Bonds4

About 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 164855158) has the molecular formula C17H16ClN7O and a molecular weight of 369.82 g/mol. Its IUPAC name is 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
PubChem CID164855158
Molecular FormulaC17H16ClN7O
Molecular Weight369.82 g/mol
Exact Mass369.11
IUPAC Name2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(Cl)nc4[nH]ccc34)nn2)n1
InChIInChI=1S/C17H16ClN7O/c1-17(2,26)13-5-3-4-10(20-13)8-25-9-12(23-24-25)14-11-6-7-19-15(11)22-16(18)21-14/h3-7,9,26H,8H2,1-2H3,(H,19,21,22)
InChIKeyHZDIUGMNMSWEHS-UHFFFAOYSA-N
XLogP2.54
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (CID 164855158) is 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(Cn2cc(-c3nc(Cl)nc4[nH]ccc34)nn2)n1.
What is the InChIKey of 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The InChIKey is HZDIUGMNMSWEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O/c1-17(2,26)13-5-3-4-10(20-13)8-25-9-12(23-24-25)14-11-6-7-19-15(11)22-16(18)21-14/h3-7,9,26H,8H2,1-2H3,(H,19,21,22).
What are the key properties of 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 369.82 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 164855158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).