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

C22H17Cl2N9O2 — CID 118540157

IUPAC1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOC(c1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C22H17Cl2N9O2/c1-35-20(13-5-3-2-4-6-13)19-16(12-25-18-10-17(24)31-32(18)19)30-22(34)29-14-9-15(23)21(26-11-14)33-27-7-8-28-33/h2-12,20H,1H3,(H2,29,30,34)
InChIKeyMLXJOWAWXIEQKD-UHFFFAOYSA-N
MW510.35 g/mol
LogP4.39
Rot. Bonds6

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

1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540157) has the molecular formula C22H17Cl2N9O2 and a molecular weight of 510.35 g/mol. Its IUPAC name is 1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540157
Molecular FormulaC22H17Cl2N9O2
Molecular Weight510.35 g/mol
Exact Mass509.09
IUPAC Name1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOC(c1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C22H17Cl2N9O2/c1-35-20(13-5-3-2-4-6-13)19-16(12-25-18-10-17(24)31-32(18)19)30-22(34)29-14-9-15(23)21(26-11-14)33-27-7-8-28-33/h2-12,20H,1H3,(H2,29,30,34)
InChIKeyMLXJOWAWXIEQKD-UHFFFAOYSA-N
XLogP4.39
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 54.39
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-[methoxy(phenyl)methyl]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-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540157) is 1-[2-chloro-7-[methoxy(phenyl)methyl]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-[methoxy(phenyl)methyl]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-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is COC(c1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is MLXJOWAWXIEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N9O2/c1-35-20(13-5-3-2-4-6-13)19-16(12-25-18-10-17(24)31-32(18)19)30-22(34)29-14-9-15(23)21(26-11-14)33-27-7-8-28-33/h2-12,20H,1H3,(H2,29,30,34).
What are the key properties of 1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 510.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).