4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C20H20N4O4 — CID 175045240

IUPAC4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1ccc(-c2cc3nc(C4=CCN(C(=O)O)CC4)ncc3[nH]2)cc1OC
InChIInChI=1S/C20H20N4O4/c1-27-17-4-3-13(9-18(17)28-2)14-10-15-16(22-14)11-21-19(23-15)12-5-7-24(8-6-12)20(25)26/h3-5,9-11,22H,6-8H2,1-2H3,(H,25,26)
InChIKeyRWLQTECMFBYWQW-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.41
Rot. Bonds4

About 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175045240) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175045240
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOc1ccc(-c2cc3nc(C4=CCN(C(=O)O)CC4)ncc3[nH]2)cc1OC
InChIInChI=1S/C20H20N4O4/c1-27-17-4-3-13(9-18(17)28-2)14-10-15-16(22-14)11-21-19(23-15)12-5-7-24(8-6-12)20(25)26/h3-5,9-11,22H,6-8H2,1-2H3,(H,25,26)
InChIKeyRWLQTECMFBYWQW-UHFFFAOYSA-N
XLogP3.41
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
CID 18511243
4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175223776
2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62250258
[4-[4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]phenyl]piperazin-1-yl]-phenylmethanone
CID 169281553
4-[6-(chloromethyl)-5-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 166681717
cyclopropyl-[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 155513128
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
N-cyclopentyl-4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122602778
2-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214897
[4-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(furan-2-yl)methanone
CID 155524996
4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175002144
4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 86715331

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175045240) is 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is COc1ccc(-c2cc3nc(C4=CCN(C(=O)O)CC4)ncc3[nH]2)cc1OC.
What is the InChIKey of 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is RWLQTECMFBYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-17-4-3-13(9-18(17)28-2)14-10-15-16(22-14)11-21-19(23-15)12-5-7-24(8-6-12)20(25)26/h3-5,9-11,22H,6-8H2,1-2H3,(H,25,26).
What are the key properties of 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-dimethoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175045240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).