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

C21H22N8 — CID 90005993

IUPAC4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C2CC2)cn1
InChIInChI=1S/C21H22N8/c1-27-19(16-7-6-14(10-22-16)13-4-5-13)15(11-25-27)18-17-20(28(2)26-18)23-12-24-21(17)29-8-3-9-29/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyPAWPQSSHICPOCS-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.91
Rot. Bonds4

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

4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 90005993) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID90005993
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC Name4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C2CC2)cn1
InChIInChI=1S/C21H22N8/c1-27-19(16-7-6-14(10-22-16)13-4-5-13)15(11-25-27)18-17-20(28(2)26-18)23-12-24-21(17)29-8-3-9-29/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyPAWPQSSHICPOCS-UHFFFAOYSA-N
XLogP2.91
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.91
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-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 90005993) is 4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C2CC2)cn1.
What is the InChIKey of 4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is PAWPQSSHICPOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8/c1-27-19(16-7-6-14(10-22-16)13-4-5-13)15(11-25-27)18-17-20(28(2)26-18)23-12-24-21(17)29-8-3-9-29/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-(azetidin-1-yl)-3-[5-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 386.46 g/mol, XLogP of 2.91, 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-(5-cyclopropyl-2-pyridinyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 90005993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).