2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid

C23H22N6O3 — CID 118413153

IUPAC2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
SMILESCc1cc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)ccc1C(=O)O
InChIInChI=1S/C23H22N6O3/c1-14-12-15(2-7-18(14)23(30)31)21-26-19-13-24-28-20(19)22(27-21)25-16-3-5-17(6-4-16)29-8-10-32-11-9-29/h2-7,12-13H,8-11H2,1H3,(H,24,28)(H,30,31)(H,25,26,27)
InChIKeyRPYCBIUXKDDVLK-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.61
Rot. Bonds5

About 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid

2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid (PubChem CID 118413153) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
PubChem CID118413153
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
SMILESCc1cc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)ccc1C(=O)O
InChIInChI=1S/C23H22N6O3/c1-14-12-15(2-7-18(14)23(30)31)21-26-19-13-24-28-20(19)22(27-21)25-16-3-5-17(6-4-16)29-8-10-32-11-9-29/h2-7,12-13H,8-11H2,1H3,(H,24,28)(H,30,31)(H,25,26,27)
InChIKeyRPYCBIUXKDDVLK-UHFFFAOYSA-N
XLogP3.61
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138008
N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138160
N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90104809
1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 90104280
N-(4-morpholin-4-ylphenyl)-5-(1,3-oxazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 118380597
5-(2-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138155
1-[4-[4-[[5-(1,3-oxazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70981917
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138126
7,8-dimethoxy-N-(4-morpholin-4-ylphenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 70977016
1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 66574833
4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
CID 117080367

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid (CID 118413153) is 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid is Cc1cc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
The InChIKey is RPYCBIUXKDDVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-12-15(2-7-18(14)23(30)31)21-26-19-13-24-28-20(19)22(27-21)25-16-3-5-17(6-4-16)29-8-10-32-11-9-29/h2-7,12-13H,8-11H2,1H3,(H,24,28)(H,30,31)(H,25,26,27).
What are the key properties of 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid?
2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid has a molecular weight of 430.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 118413153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).