4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid

C28H29F2N7O2 — CID 135314533

IUPAC4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)CC5)n2)ccc1CC1CCN(C(=O)O)CC1
InChIInChI=1S/C28H29F2N7O2/c1-15-3-6-24-34-26-20(29)12-19(13-22(26)37(15)24)25-21(30)14-31-27(35-25)33-23-5-4-18(16(2)32-23)11-17-7-9-36(10-8-17)28(38)39/h4-5,12-15,17H,3,6-11H2,1-2H3,(H,38,39)(H,31,32,33,35)
InChIKeyGLTGISQKCJHDJG-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.66
Rot. Bonds5

About 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid

4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid (PubChem CID 135314533) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid
PubChem CID135314533
Molecular FormulaC28H29F2N7O2
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)CC5)n2)ccc1CC1CCN(C(=O)O)CC1
InChIInChI=1S/C28H29F2N7O2/c1-15-3-6-24-34-26-20(29)12-19(13-22(26)37(15)24)25-21(30)14-31-27(35-25)33-23-5-4-18(16(2)32-23)11-17-7-9-36(10-8-17)28(38)39/h4-5,12-15,17H,3,6-11H2,1-2H3,(H,38,39)(H,31,32,33,35)
InChIKeyGLTGISQKCJHDJG-UHFFFAOYSA-N
XLogP5.66
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid
CID 135314668
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 122657609
5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122666613
5-bromo-6-methylpyridin-2-amine;tert-butyl 4-[(6-amino-2-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperidin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 159475119
N-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 122666610
4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-(5-ethyl-6-propyl-2-pyridinyl)-5-fluoropyrimidin-2-amine
CID 130197124
7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 129102619
4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 154964314
1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196666
1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196800
[4-(cyclobutylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
CID 134343781
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 122657617

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid (CID 135314533) is 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)CC5)n2)ccc1CC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is GLTGISQKCJHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-15-3-6-24-34-26-20(29)12-19(13-22(26)37(15)24)25-21(30)14-31-27(35-25)33-23-5-4-18(16(2)32-23)11-17-7-9-36(10-8-17)28(38)39/h4-5,12-15,17H,3,6-11H2,1-2H3,(H,38,39)(H,31,32,33,35).
What are the key properties of 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid?
4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).