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

C20H19Cl2N9O2 — CID 118540210

IUPAC1-[2-chloro-7-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCC1(c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)CCOCC1
InChIInChI=1S/C20H19Cl2N9O2/c1-20(2-6-33-7-3-20)17-14(11-23-16-9-15(22)29-30(16)17)28-19(32)27-12-8-13(21)18(24-10-12)31-25-4-5-26-31/h4-5,8-11H,2-3,6-7H2,1H3,(H2,27,28,32)
InChIKeyZBTSNDVORBCJAY-UHFFFAOYSA-N
MW488.34 g/mol
LogP3.72
Rot. Bonds4

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

1-[2-chloro-7-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540210) has the molecular formula C20H19Cl2N9O2 and a molecular weight of 488.34 g/mol. Its IUPAC name is 1-[2-chloro-7-(4-methyloxan-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-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540210
Molecular FormulaC20H19Cl2N9O2
Molecular Weight488.34 g/mol
Exact Mass487.10
IUPAC Name1-[2-chloro-7-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCC1(c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)CCOCC1
InChIInChI=1S/C20H19Cl2N9O2/c1-20(2-6-33-7-3-20)17-14(11-23-16-9-15(22)29-30(16)17)28-19(32)27-12-8-13(21)18(24-10-12)31-25-4-5-26-31/h4-5,8-11H,2-3,6-7H2,1H3,(H2,27,28,32)
InChIKeyZBTSNDVORBCJAY-UHFFFAOYSA-N
XLogP3.72
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.72
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-(4-methyloxan-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-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540210) is 1-[2-chloro-7-(4-methyloxan-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-(4-methyloxan-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-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is CC1(c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)CCOCC1.
What is the InChIKey of 1-[2-chloro-7-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is ZBTSNDVORBCJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N9O2/c1-20(2-6-33-7-3-20)17-14(11-23-16-9-15(22)29-30(16)17)28-19(32)27-12-8-13(21)18(24-10-12)31-25-4-5-26-31/h4-5,8-11H,2-3,6-7H2,1H3,(H2,27,28,32).
What are the key properties of 1-[2-chloro-7-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 488.34 g/mol, XLogP of 3.72, 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-(4-methyloxan-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).