1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

C17H16BrFN8O2 — CID 168993775

IUPAC1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cc(F)c3nc(C)nn3c2)cnc2cc(Br)nn12
InChIInChI=1S/C17H16BrFN8O2/c1-8(29-3)15-12(6-20-14-5-13(18)25-27(14)15)23-17(28)22-10-4-11(19)16-21-9(2)24-26(16)7-10/h4-8H,1-3H3,(H2,22,23,28)/t8-/m0/s1
InChIKeyAIBUSNLRXASDHR-QMMMGPOBSA-N
MW463.27 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (PubChem CID 168993775) has the molecular formula C17H16BrFN8O2 and a molecular weight of 463.27 g/mol. Its IUPAC name is 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
PubChem CID168993775
Molecular FormulaC17H16BrFN8O2
Molecular Weight463.27 g/mol
Exact Mass462.06
IUPAC Name1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cc(F)c3nc(C)nn3c2)cnc2cc(Br)nn12
InChIInChI=1S/C17H16BrFN8O2/c1-8(29-3)15-12(6-20-14-5-13(18)25-27(14)15)23-17(28)22-10-4-11(19)16-21-9(2)24-26(16)7-10/h4-8H,1-3H3,(H2,22,23,28)/t8-/m0/s1
InChIKeyAIBUSNLRXASDHR-QMMMGPOBSA-N
XLogP3.33
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The IUPAC name of 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (CID 168993775) is 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.
What is the SMILES notation for 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The canonical SMILES for 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is CO[C@@H](C)c1c(NC(=O)Nc2cc(F)c3nc(C)nn3c2)cnc2cc(Br)nn12.
What is the InChIKey of 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The InChIKey is AIBUSNLRXASDHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H16BrFN8O2/c1-8(29-3)15-12(6-20-14-5-13(18)25-27(14)15)23-17(28)22-10-4-11(19)16-21-9(2)24-26(16)7-10/h4-8H,1-3H3,(H2,22,23,28)/t8-/m0/s1.
What are the key properties of 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea has a molecular weight of 463.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is sourced from PubChem (CID 168993775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).