4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid

C26H25N5O3 — CID 135217671

IUPAC4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc(C(=O)O)cc4)ncn3)cccc12
InChIInChI=1S/C26H25N5O3/c1-16(19-4-3-5-20-21(25(32)27-2)11-13-29-24(19)20)10-12-28-23-14-22(30-15-31-23)17-6-8-18(9-7-17)26(33)34/h3-9,11,13-16H,10,12H2,1-2H3,(H,27,32)(H,33,34)(H,28,30,31)
InChIKeyGQOFSRNTDYJYEG-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.36
Rot. Bonds8

About 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid

4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135217671) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135217671
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc(C(=O)O)cc4)ncn3)cccc12
InChIInChI=1S/C26H25N5O3/c1-16(19-4-3-5-20-21(25(32)27-2)11-13-29-24(19)20)10-12-28-23-14-22(30-15-31-23)17-6-8-18(9-7-17)26(33)34/h3-9,11,13-16H,10,12H2,1-2H3,(H,27,32)(H,33,34)(H,28,30,31)
InChIKeyGQOFSRNTDYJYEG-UHFFFAOYSA-N
XLogP4.36
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123449488
N-methyl-8-[4-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 135217640
N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428549
8-[4-[[6-(6-amino-5-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428804
N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428830
8-[4-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 123357830
8-[(2S)-1-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118029910
N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 135217317
N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159236104
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 170583500
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid (CID 135217671) is 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid is CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccc(C(=O)O)cc4)ncn3)cccc12.
What is the InChIKey of 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is GQOFSRNTDYJYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-16(19-4-3-5-20-21(25(32)27-2)11-13-29-24(19)20)10-12-28-23-14-22(30-15-31-23)17-6-8-18(9-7-17)26(33)34/h3-9,11,13-16H,10,12H2,1-2H3,(H,27,32)(H,33,34)(H,28,30,31).
What are the key properties of 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid?
4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 455.52 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135217671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).