4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C20H20ClN7O — CID 90005934

IUPAC4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(Cl)c1
InChIInChI=1S/C20H20ClN7O/c1-26-18(13-6-5-12(29-3)9-15(13)21)14(10-24-26)17-16-19(27(2)25-17)22-11-23-20(16)28-7-4-8-28/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyPBFWEXJHHKIUAX-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.30
Rot. Bonds4

About 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine

4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 90005934) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID90005934
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(Cl)c1
InChIInChI=1S/C20H20ClN7O/c1-26-18(13-6-5-12(29-3)9-15(13)21)14(10-24-26)17-16-19(27(2)25-17)22-11-23-20(16)28-7-4-8-28/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyPBFWEXJHHKIUAX-UHFFFAOYSA-N
XLogP3.30
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 90005934) is 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine is COc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(Cl)c1.
What is the InChIKey of 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is PBFWEXJHHKIUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O/c1-26-18(13-6-5-12(29-3)9-15(13)21)14(10-24-26)17-16-19(27(2)25-17)22-11-23-20(16)28-7-4-8-28/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 409.88 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 90005934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).