4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid

C22H23N5O2 — CID 113193334

IUPAC4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-15-23-20(25-17-6-4-16(5-7-17)22(28)29)14-21(24-15)26-18-8-10-19(11-9-18)27-12-2-3-13-27/h4-11,14H,2-3,12-13H2,1H3,(H,28,29)(H2,23,24,25,26)
InChIKeyKBYYYNYVXIPHJV-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.57
Rot. Bonds6

About 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193334) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193334
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H23N5O2/c1-15-23-20(25-17-6-4-16(5-7-17)22(28)29)14-21(24-15)26-18-8-10-19(11-9-18)27-12-2-3-13-27/h4-11,14H,2-3,12-13H2,1H3,(H,28,29)(H2,23,24,25,26)
InChIKeyKBYYYNYVXIPHJV-UHFFFAOYSA-N
XLogP4.57
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydrazinyl-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80907284
6-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 62923074
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193335
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112878913

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193334) is 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)cc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KBYYYNYVXIPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15-23-20(25-17-6-4-16(5-7-17)22(28)29)14-21(24-15)26-18-8-10-19(11-9-18)27-12-2-3-13-27/h4-11,14H,2-3,12-13H2,1H3,(H,28,29)(H2,23,24,25,26).
What are the key properties of 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).