5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid

C15H15ClN8O2 — CID 134326759

IUPAC5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid
SMILESCN1CCN(c2ncc(-c3nn(C(=O)O)c4cnc(Cl)nc34)cn2)CC1
InChIInChI=1S/C15H15ClN8O2/c1-22-2-4-23(5-3-22)14-18-6-9(7-19-14)11-12-10(8-17-13(16)20-12)24(21-11)15(25)26/h6-8H,2-5H2,1H3,(H,25,26)
InChIKeyTUOPHBFGNMYOLB-UHFFFAOYSA-N
MW374.79 g/mol
LogP1.21
Rot. Bonds2

About 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid

5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid (PubChem CID 134326759) has the molecular formula C15H15ClN8O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid
PubChem CID134326759
Molecular FormulaC15H15ClN8O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Name5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid
SMILESCN1CCN(c2ncc(-c3nn(C(=O)O)c4cnc(Cl)nc34)cn2)CC1
InChIInChI=1S/C15H15ClN8O2/c1-22-2-4-23(5-3-22)14-18-6-9(7-19-14)11-12-10(8-17-13(16)20-12)24(21-11)15(25)26/h6-8H,2-5H2,1H3,(H,25,26)
InChIKeyTUOPHBFGNMYOLB-UHFFFAOYSA-N
XLogP1.21
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid (CID 134326759) is 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid is CN1CCN(c2ncc(-c3nn(C(=O)O)c4cnc(Cl)nc34)cn2)CC1.
What is the InChIKey of 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
The InChIKey is TUOPHBFGNMYOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN8O2/c1-22-2-4-23(5-3-22)14-18-6-9(7-19-14)11-12-10(8-17-13(16)20-12)24(21-11)15(25)26/h6-8H,2-5H2,1H3,(H,25,26).
What are the key properties of 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid has a molecular weight of 374.79 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 134326759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).