3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid

C23H24ClN5O3 — CID 71713328

IUPAC3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid
SMILESCOc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H24ClN5O3/c1-28-8-10-29(11-9-28)19-7-6-17(13-20(19)32-2)26-23-25-14-18(24)21(27-23)15-4-3-5-16(12-15)22(30)31/h3-7,12-14H,8-11H2,1-2H3,(H,30,31)(H,25,26,27)
InChIKeyBNOUWVFOOUWOLD-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.00
Rot. Bonds6

About 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid

3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid (PubChem CID 71713328) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid
PubChem CID71713328
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid
SMILESCOc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H24ClN5O3/c1-28-8-10-29(11-9-28)19-7-6-17(13-20(19)32-2)26-23-25-14-18(24)21(27-23)15-4-3-5-16(12-15)22(30)31/h3-7,12-14H,8-11H2,1-2H3,(H,30,31)(H,25,26,27)
InChIKeyBNOUWVFOOUWOLD-UHFFFAOYSA-N
XLogP4.00
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid (CID 71713328) is 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid is COc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)O)c3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid?
The InChIKey is BNOUWVFOOUWOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-28-8-10-29(11-9-28)19-7-6-17(13-20(19)32-2)26-23-25-14-18(24)21(27-23)15-4-3-5-16(12-15)22(30)31/h3-7,12-14H,8-11H2,1-2H3,(H,30,31)(H,25,26,27).
What are the key properties of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid?
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid has a molecular weight of 453.93 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 71713328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).