4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid

C28H31N7O3 — CID 121275994

IUPAC4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H31N7O3/c36-27(37)20-3-6-22(7-4-20)30-26-18-24(31-28(32-26)34-13-15-38-16-14-34)21-5-8-23-25(17-21)35(19-29-23)12-11-33-9-1-2-10-33/h3-8,17-19H,1-2,9-16H2,(H,36,37)(H,30,31,32)
InChIKeyFPHZULSAHHUVJM-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.87
Rot. Bonds8

About 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid

4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 121275994) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
PubChem CID121275994
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H31N7O3/c36-27(37)20-3-6-22(7-4-20)30-26-18-24(31-28(32-26)34-13-15-38-16-14-34)21-5-8-23-25(17-21)35(19-29-23)12-11-33-9-1-2-10-33/h3-8,17-19H,1-2,9-16H2,(H,36,37)(H,30,31,32)
InChIKeyFPHZULSAHHUVJM-UHFFFAOYSA-N
XLogP3.87
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[6-[3-(2-methoxyethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272534
methyl 4-[[6-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 138656789
4-[[6-[3-[3-(dimethylamino)propyl]benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylbenzamide
CID 121272490
4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
CID 145062296
methyl 5-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121276017
1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 159215910
N-ethyl-4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzamide
CID 121275797
3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 160707838
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
methyl 5-[[6-[1-(cyclopropylmethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridine-2-carboxylate
CID 121275971
5-[[6-[1-(cyclopropylmethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 121272476
N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine
CID 121272441

Frequently Asked Questions

What is the IUPAC name of 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid (CID 121275994) is 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCCC5)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is FPHZULSAHHUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c36-27(37)20-3-6-22(7-4-20)30-26-18-24(31-28(32-26)34-13-15-38-16-14-34)21-5-8-23-25(17-21)35(19-29-23)12-11-33-9-1-2-10-33/h3-8,17-19H,1-2,9-16H2,(H,36,37)(H,30,31,32).
What are the key properties of 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid?
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 513.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 121275994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).