4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C19H22FN5O4 — CID 21070380

IUPAC4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1cc(C)c(F)cc1C(=O)c1cnc(NC2CCN(C(=O)O)CC2)nc1N
InChIInChI=1S/C19H22FN5O4/c1-10-7-15(29-2)12(8-14(10)20)16(26)13-9-22-18(24-17(13)21)23-11-3-5-25(6-4-11)19(27)28/h7-9,11H,3-6H2,1-2H3,(H,27,28)(H3,21,22,23,24)
InChIKeyCOMVBJGGGLCBJB-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.30
Rot. Bonds5

About 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 21070380) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID21070380
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Name4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1cc(C)c(F)cc1C(=O)c1cnc(NC2CCN(C(=O)O)CC2)nc1N
InChIInChI=1S/C19H22FN5O4/c1-10-7-15(29-2)12(8-14(10)20)16(26)13-9-22-18(24-17(13)21)23-11-3-5-25(6-4-11)19(27)28/h7-9,11H,3-6H2,1-2H3,(H,27,28)(H3,21,22,23,24)
InChIKeyCOMVBJGGGLCBJB-UHFFFAOYSA-N
XLogP2.30
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methoxy-4-methylphenyl)methanone;tert-butyl 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
CID 159324624
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026
tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58777628
2-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 141138886
3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid
CID 21070514
[4-amino-2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]-(2-methoxy-5-methylphenyl)methanone
CID 21070475
4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 10363028
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(4,5-difluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4,5-difluoro-2-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 159267085
1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 10069391
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid
CID 160760394

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 21070380) is 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is COc1cc(C)c(F)cc1C(=O)c1cnc(NC2CCN(C(=O)O)CC2)nc1N.
What is the InChIKey of 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is COMVBJGGGLCBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-10-7-15(29-2)12(8-14(10)20)16(26)13-9-22-18(24-17(13)21)23-11-3-5-25(6-4-11)19(27)28/h7-9,11H,3-6H2,1-2H3,(H,27,28)(H3,21,22,23,24).
What are the key properties of 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 21070380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).