6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid

C23H22N6O4 — CID 165112591

IUPAC6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc2c(n1)CN(C(=O)c1cccc(COc3ccc(C4CCNN4)nc3)c1)C2
InChIInChI=1S/C23H22N6O4/c30-22(29-11-16-9-25-21(23(31)32)27-20(16)12-29)15-3-1-2-14(8-15)13-33-17-4-5-18(24-10-17)19-6-7-26-28-19/h1-5,8-10,19,26,28H,6-7,11-13H2,(H,31,32)
InChIKeyJFBXATFTTYWMFI-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.84
Rot. Bonds6

About 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid

6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid (PubChem CID 165112591) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid
PubChem CID165112591
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc2c(n1)CN(C(=O)c1cccc(COc3ccc(C4CCNN4)nc3)c1)C2
InChIInChI=1S/C23H22N6O4/c30-22(29-11-16-9-25-21(23(31)32)27-20(16)12-29)15-3-1-2-14(8-15)13-33-17-4-5-18(24-10-17)19-6-7-26-28-19/h1-5,8-10,19,26,28H,6-7,11-13H2,(H,31,32)
InChIKeyJFBXATFTTYWMFI-UHFFFAOYSA-N
XLogP1.84
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid (CID 165112591) is 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid is O=C(O)c1ncc2c(n1)CN(C(=O)c1cccc(COc3ccc(C4CCNN4)nc3)c1)C2.
What is the InChIKey of 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid?
The InChIKey is JFBXATFTTYWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c30-22(29-11-16-9-25-21(23(31)32)27-20(16)12-29)15-3-1-2-14(8-15)13-33-17-4-5-18(24-10-17)19-6-7-26-28-19/h1-5,8-10,19,26,28H,6-7,11-13H2,(H,31,32).
What are the key properties of 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid?
6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 165112591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).