1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C20H17Cl2N9O2 — CID 118540153

IUPAC1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-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)nn2c1C1CC12CCOC2
InChIInChI=1S/C20H17Cl2N9O2/c21-13-5-11(8-24-18(13)31-25-2-3-26-31)27-19(32)28-14-9-23-16-6-15(22)29-30(16)17(14)12-7-20(12)1-4-33-10-20/h2-3,5-6,8-9,12H,1,4,7,10H2,(H2,27,28,32)
InChIKeyYUZJDCBHLFPNMJ-UHFFFAOYSA-N
MW486.32 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540153) has the molecular formula C20H17Cl2N9O2 and a molecular weight of 486.32 g/mol. Its IUPAC name is 1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-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-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540153
Molecular FormulaC20H17Cl2N9O2
Molecular Weight486.32 g/mol
Exact Mass485.09
IUPAC Name1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-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)nn2c1C1CC12CCOC2
InChIInChI=1S/C20H17Cl2N9O2/c21-13-5-11(8-24-18(13)31-25-2-3-26-31)27-19(32)28-14-9-23-16-6-15(22)29-30(16)17(14)12-7-20(12)1-4-33-10-20/h2-3,5-6,8-9,12H,1,4,7,10H2,(H2,27,28,32)
InChIKeyYUZJDCBHLFPNMJ-UHFFFAOYSA-N
XLogP3.55
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
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-(5-oxaspiro[2.4]heptan-2-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-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540153) is 1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-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-(5-oxaspiro[2.4]heptan-2-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-(5-oxaspiro[2.4]heptan-2-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)nn2c1C1CC12CCOC2.
What is the InChIKey of 1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is YUZJDCBHLFPNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N9O2/c21-13-5-11(8-24-18(13)31-25-2-3-26-31)27-19(32)28-14-9-23-16-6-15(22)29-30(16)17(14)12-7-20(12)1-4-33-10-20/h2-3,5-6,8-9,12H,1,4,7,10H2,(H2,27,28,32).
What are the key properties of 1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 486.32 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-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).