1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol

C21H25N5O4 — CID 67795133

IUPAC1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCn1c(-c2ccccc2)cc2c(N3CC(O)C(O)C3)nc(N3CC(O)C(O)C3)nc21
InChIInChI=1S/C21H25N5O4/c1-24-14(12-5-3-2-4-6-12)7-13-19(24)22-21(26-10-17(29)18(30)11-26)23-20(13)25-8-15(27)16(28)9-25/h2-7,15-18,27-30H,8-11H2,1H3
InChIKeyUACDWIPREOFSRA-UHFFFAOYSA-N
MW411.46 g/mol
LogP-0.28
Rot. Bonds3

About 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol

1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol (PubChem CID 67795133) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol
PubChem CID67795133
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCn1c(-c2ccccc2)cc2c(N3CC(O)C(O)C3)nc(N3CC(O)C(O)C3)nc21
InChIInChI=1S/C21H25N5O4/c1-24-14(12-5-3-2-4-6-12)7-13-19(24)22-21(26-10-17(29)18(30)11-26)23-20(13)25-8-15(27)16(28)9-25/h2-7,15-18,27-30H,8-11H2,1H3
InChIKeyUACDWIPREOFSRA-UHFFFAOYSA-N
XLogP-0.28
TPSA118.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol (CID 67795133) is 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol is Cn1c(-c2ccccc2)cc2c(N3CC(O)C(O)C3)nc(N3CC(O)C(O)C3)nc21.
What is the InChIKey of 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol?
The InChIKey is UACDWIPREOFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-24-14(12-5-3-2-4-6-12)7-13-19(24)22-21(26-10-17(29)18(30)11-26)23-20(13)25-8-15(27)16(28)9-25/h2-7,15-18,27-30H,8-11H2,1H3.
What are the key properties of 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol?
1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 411.46 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 67795133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).