1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C19H17Cl2N9O2 — CID 118540084

IUPAC1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CCOCC1
InChIInChI=1S/C19H17Cl2N9O2/c20-13-7-12(9-23-18(13)30-24-3-4-25-30)26-19(31)27-14-10-22-16-8-15(21)28-29(16)17(14)11-1-5-32-6-2-11/h3-4,7-11H,1-2,5-6H2,(H2,26,27,31)
InChIKeyGXYPLAWPRXQOLU-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540084) has the molecular formula C19H17Cl2N9O2 and a molecular weight of 474.31 g/mol. Its IUPAC name is 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540084
Molecular FormulaC19H17Cl2N9O2
Molecular Weight474.31 g/mol
Exact Mass473.09
IUPAC Name1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CCOCC1
InChIInChI=1S/C19H17Cl2N9O2/c20-13-7-12(9-23-18(13)30-24-3-4-25-30)26-19(31)27-14-10-22-16-8-15(21)28-29(16)17(14)11-1-5-32-6-2-11/h3-4,7-11H,1-2,5-6H2,(H2,26,27,31)
InChIKeyGXYPLAWPRXQOLU-UHFFFAOYSA-N
XLogP3.55
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540084) is 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CCOCC1.
What is the InChIKey of 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is GXYPLAWPRXQOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N9O2/c20-13-7-12(9-23-18(13)30-24-3-4-25-30)26-19(31)27-14-10-22-16-8-15(21)28-29(16)17(14)11-1-5-32-6-2-11/h3-4,7-11H,1-2,5-6H2,(H2,26,27,31).
What are the key properties of 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 474.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).