7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C16H20N4O3 — CID 84818438

IUPAC7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(N3CCCC3)ncnc2n1CC1CCCO1
InChIInChI=1S/C16H20N4O3/c21-16(22)13-8-12-14(19-5-1-2-6-19)17-10-18-15(12)20(13)9-11-4-3-7-23-11/h8,10-11H,1-7,9H2,(H,21,22)
InChIKeyCLNWIVOZICLZAO-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.91
Rot. Bonds4

About 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 84818438) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID84818438
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(N3CCCC3)ncnc2n1CC1CCCO1
InChIInChI=1S/C16H20N4O3/c21-16(22)13-8-12-14(19-5-1-2-6-19)17-10-18-15(12)20(13)9-11-4-3-7-23-11/h8,10-11H,1-7,9H2,(H,21,22)
InChIKeyCLNWIVOZICLZAO-UHFFFAOYSA-N
XLogP1.91
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazine-1-carboxamide
CID 126896023
1-methyl-4-[4-[[(2S)-oxan-2-yl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 31271704
9-(oxolan-2-ylmethyl)-6-piperazin-1-ylpurine
CID 155941202
2-(oxan-2-yl)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
CID 86791415
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604632
[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341627
2-cyclopropyloxy-N-[5,6-dimethyl-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 154785175
6-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 155799077
N-(oxolan-2-ylmethyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519154
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032

Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 84818438) is 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2c(N3CCCC3)ncnc2n1CC1CCCO1.
What is the InChIKey of 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is CLNWIVOZICLZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-16(22)13-8-12-14(19-5-1-2-6-19)17-10-18-15(12)20(13)9-11-4-3-7-23-11/h8,10-11H,1-7,9H2,(H,21,22).
What are the key properties of 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 84818438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).