4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid

C17H15ClN6O2 — CID 58169209

IUPAC4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C17H15ClN6O2/c18-12-8-19-17(20-11-5-3-10(4-6-11)16(25)26)22-15(12)21-14-7-13(23-24-14)9-1-2-9/h3-9H,1-2H2,(H,25,26)(H3,19,20,21,22,23,24)
InChIKeyBCIPNZMLWPMIEH-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.92
Rot. Bonds6

About 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid

4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 58169209) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
PubChem CID58169209
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C17H15ClN6O2/c18-12-8-19-17(20-11-5-3-10(4-6-11)16(25)26)22-15(12)21-14-7-13(23-24-14)9-1-2-9/h3-9H,1-2H2,(H,25,26)(H3,19,20,21,22,23,24)
InChIKeyBCIPNZMLWPMIEH-UHFFFAOYSA-N
XLogP3.92
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid (CID 58169209) is 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is BCIPNZMLWPMIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c18-12-8-19-17(20-11-5-3-10(4-6-11)16(25)26)22-15(12)21-14-7-13(23-24-14)9-1-2-9/h3-9H,1-2H2,(H,25,26)(H3,19,20,21,22,23,24).
What are the key properties of 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid?
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 370.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58169209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).