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

C17H15ClFN9O2 — CID 129072261

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(F)nn12
InChIInChI=1S/C17H15ClFN9O2/c1-9(30-2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)/t9-/m0/s1
InChIKeyAUVLPBAMVALFTR-VIFPVBQESA-N
MW431.82 g/mol
LogP2.85
Rot. Bonds5

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 129072261) has the molecular formula C17H15ClFN9O2 and a molecular weight of 431.82 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID129072261
Molecular FormulaC17H15ClFN9O2
Molecular Weight431.82 g/mol
Exact Mass431.10
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(F)nn12
InChIInChI=1S/C17H15ClFN9O2/c1-9(30-2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)/t9-/m0/s1
InChIKeyAUVLPBAMVALFTR-VIFPVBQESA-N
XLogP2.85
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 129072261) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(F)nn12.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is AUVLPBAMVALFTR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClFN9O2/c1-9(30-2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)/t9-/m0/s1.
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 431.82 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 129072261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).