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

C19H18N10O2 — CID 129117179

IUPAC1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C#N)c2)cnc2cc(C)nn12
InChIInChI=1S/C19H18N10O2/c1-11-6-16-21-10-15(17(12(2)31-3)28(16)27-11)26-19(30)25-14-7-13(8-20)18(22-9-14)29-23-4-5-24-29/h4-7,9-10,12H,1-3H3,(H2,25,26,30)/t12-/m0/s1
InChIKeyXHHQWGRMVQIMHT-LBPRGKRZSA-N
MW418.42 g/mol
LogP2.24
Rot. Bonds5

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

1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 129117179) has the molecular formula C19H18N10O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID129117179
Molecular FormulaC19H18N10O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C#N)c2)cnc2cc(C)nn12
InChIInChI=1S/C19H18N10O2/c1-11-6-16-21-10-15(17(12(2)31-3)28(16)27-11)26-19(30)25-14-7-13(8-20)18(22-9-14)29-23-4-5-24-29/h4-7,9-10,12H,1-3H3,(H2,25,26,30)/t12-/m0/s1
InChIKeyXHHQWGRMVQIMHT-LBPRGKRZSA-N
XLogP2.24
TPSA147.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 129117179) is 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C#N)c2)cnc2cc(C)nn12.
What is the InChIKey of 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is XHHQWGRMVQIMHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N10O2/c1-11-6-16-21-10-15(17(12(2)31-3)28(16)27-11)26-19(30)25-14-7-13(8-20)18(22-9-14)29-23-4-5-24-29/h4-7,9-10,12H,1-3H3,(H2,25,26,30)/t12-/m0/s1.
What are the key properties of 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 418.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 129117179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).