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

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

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Related Compounds

tert-butyl 5-chloro-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
CID 134327843
tert-butyl 4-(1-chloroethylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
CID 134345841
5-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrochloride
CID 171333757
tert-butyl 4-(butan-2-ylideneamino)-5-ethenyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazole-1-carboxylate
CID 134345880
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
CID 122299154
2-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 91967926
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253915
2-chloro-6-(4-methylpiperazin-1-yl)quinazoline;hydrochloride
CID 142636464
1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane
CID 79632687
2-[5-(4-methylpiperazin-1-yl)tetrazol-2-yl]acetic acid
CID 66523730
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895
3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-b]pyridazine-6-carbaldehyde
CID 89494216

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).