4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine

C19H17F3N8 — CID 71114298

IUPAC4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H17F3N8/c1-28-16(13-5-4-11(8-23-13)19(20,21)22)12(9-26-28)15-14-17(29(2)27-15)24-10-25-18(14)30-6-3-7-30/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYTHKCXNSTDQKHK-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.05
Rot. Bonds3

About 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine

4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 71114298) has the molecular formula C19H17F3N8 and a molecular weight of 414.40 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID71114298
Molecular FormulaC19H17F3N8
Molecular Weight414.40 g/mol
Exact Mass414.15
IUPAC Name4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H17F3N8/c1-28-16(13-5-4-11(8-23-13)19(20,21)22)12(9-26-28)15-14-17(29(2)27-15)24-10-25-18(14)30-6-3-7-30/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYTHKCXNSTDQKHK-UHFFFAOYSA-N
XLogP3.05
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.05
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)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine (CID 71114298) is 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine is Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is YTHKCXNSTDQKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8/c1-28-16(13-5-4-11(8-23-13)19(20,21)22)12(9-26-28)15-14-17(29(2)27-15)24-10-25-18(14)30-6-3-7-30/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 414.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 71114298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).