4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid

C22H22N6O4 — CID 67365508

IUPAC4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(Nc3ccc(C(=O)N4CCN(C(=O)O)CC4)nc3)nc2)cc1
InChIInChI=1S/C22H22N6O4/c1-32-18-5-2-15(3-6-18)16-12-24-21(25-13-16)26-17-4-7-19(23-14-17)20(29)27-8-10-28(11-9-27)22(30)31/h2-7,12-14H,8-11H2,1H3,(H,30,31)(H,24,25,26)
InChIKeyUEIBPJMSYPALRR-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.73
Rot. Bonds5

About 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid

4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid (PubChem CID 67365508) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid
PubChem CID67365508
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(Nc3ccc(C(=O)N4CCN(C(=O)O)CC4)nc3)nc2)cc1
InChIInChI=1S/C22H22N6O4/c1-32-18-5-2-15(3-6-18)16-12-24-21(25-13-16)26-17-4-7-19(23-14-17)20(29)27-8-10-28(11-9-27)22(30)31/h2-7,12-14H,8-11H2,1H3,(H,30,31)(H,24,25,26)
InChIKeyUEIBPJMSYPALRR-UHFFFAOYSA-N
XLogP2.73
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[5-(4-methoxyanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109187301
[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 25211540
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone
CID 69328589
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
5-(4-methoxyphenyl)pyridine-2-carboxylic acid
CID 52983912
[5-(cyclohexylamino)-2-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109183140
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250762
(4-methylpiperazin-1-yl)-[5-(4-propan-2-yloxyanilino)-2-pyridinyl]methanone
CID 109186368
[5-(2-methoxyanilino)-2-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109193419
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109193851

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid (CID 67365508) is 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid is COc1ccc(-c2cnc(Nc3ccc(C(=O)N4CCN(C(=O)O)CC4)nc3)nc2)cc1.
What is the InChIKey of 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is UEIBPJMSYPALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-32-18-5-2-15(3-6-18)16-12-24-21(25-13-16)26-17-4-7-19(23-14-17)20(29)27-8-10-28(11-9-27)22(30)31/h2-7,12-14H,8-11H2,1H3,(H,30,31)(H,24,25,26).
What are the key properties of 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid?
4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 434.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67365508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).