1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea

C16H14ClN7O2 — CID 121284512

IUPAC1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea
SMILESCOCCc1c(NC(=O)Nc2cncc(C#N)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14ClN7O2/c1-26-3-2-13-12(9-20-15-5-14(17)23-24(13)15)22-16(25)21-11-4-10(6-18)7-19-8-11/h4-5,7-9H,2-3H2,1H3,(H2,21,22,25)
InChIKeyJXMLXJJNAMFOIS-UHFFFAOYSA-N
MW371.79 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea

1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea (PubChem CID 121284512) has the molecular formula C16H14ClN7O2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea
PubChem CID121284512
Molecular FormulaC16H14ClN7O2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea
SMILESCOCCc1c(NC(=O)Nc2cncc(C#N)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14ClN7O2/c1-26-3-2-13-12(9-20-15-5-14(17)23-24(13)15)22-16(25)21-11-4-10(6-18)7-19-8-11/h4-5,7-9H,2-3H2,1H3,(H2,21,22,25)
InChIKeyJXMLXJJNAMFOIS-UHFFFAOYSA-N
XLogP2.48
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea?
The IUPAC name of 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea (CID 121284512) is 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea?
The canonical SMILES for 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea is COCCc1c(NC(=O)Nc2cncc(C#N)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea?
The InChIKey is JXMLXJJNAMFOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O2/c1-26-3-2-13-12(9-20-15-5-14(17)23-24(13)15)22-16(25)21-11-4-10(6-18)7-19-8-11/h4-5,7-9H,2-3H2,1H3,(H2,21,22,25).
What are the key properties of 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea?
1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea has a molecular weight of 371.79 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-cyano-3-pyridinyl)urea is sourced from PubChem (CID 121284512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).