4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid

C16H18N6O2 — CID 142563219

IUPAC4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCn1cnc(-c2cc3c(N4CCN(C(=O)O)CC4)ccnc3[nH]2)c1
InChIInChI=1S/C16H18N6O2/c1-20-9-13(18-10-20)12-8-11-14(2-3-17-15(11)19-12)21-4-6-22(7-5-21)16(23)24/h2-3,8-10H,4-7H2,1H3,(H,17,19)(H,23,24)
InChIKeyPFUXUWCPUOAAAL-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.76
Rot. Bonds2

About 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid

4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid (PubChem CID 142563219) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid
PubChem CID142563219
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid
SMILESCn1cnc(-c2cc3c(N4CCN(C(=O)O)CC4)ccnc3[nH]2)c1
InChIInChI=1S/C16H18N6O2/c1-20-9-13(18-10-20)12-8-11-14(2-3-17-15(11)19-12)21-4-6-22(7-5-21)16(23)24/h2-3,8-10H,4-7H2,1H3,(H,17,19)(H,23,24)
InChIKeyPFUXUWCPUOAAAL-UHFFFAOYSA-N
XLogP1.76
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

oxolan-3-yl 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 142563309
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570259
(3-methylcyclobutyl)-[4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 166959263
cyclohexyl-[4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone;formonitrile
CID 142563199
2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole
CID 138570550
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218
cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476
[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone
CID 166959265
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569911

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid (CID 142563219) is 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid is Cn1cnc(-c2cc3c(N4CCN(C(=O)O)CC4)ccnc3[nH]2)c1.
What is the InChIKey of 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is PFUXUWCPUOAAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-20-9-13(18-10-20)12-8-11-14(2-3-17-15(11)19-12)21-4-6-22(7-5-21)16(23)24/h2-3,8-10H,4-7H2,1H3,(H,17,19)(H,23,24).
What are the key properties of 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid?
4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 142563219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).