4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C18H19N5O3 — CID 167904130

IUPAC4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(NC(CC3CCOC3)c3cccnc3)ncnc2[nH]1
InChIInChI=1S/C18H19N5O3/c24-18(25)15-7-13-16(20-10-21-17(13)23-15)22-14(6-11-3-5-26-9-11)12-2-1-4-19-8-12/h1-2,4,7-8,10-11,14H,3,5-6,9H2,(H,24,25)(H2,20,21,22,23)
InChIKeyNUSJWAWVPZJQIM-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.63
Rot. Bonds6

About 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 167904130) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID167904130
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(NC(CC3CCOC3)c3cccnc3)ncnc2[nH]1
InChIInChI=1S/C18H19N5O3/c24-18(25)15-7-13-16(20-10-21-17(13)23-15)22-14(6-11-3-5-26-9-11)12-2-1-4-19-8-12/h1-2,4,7-8,10-11,14H,3,5-6,9H2,(H,24,25)(H2,20,21,22,23)
InChIKeyNUSJWAWVPZJQIM-UHFFFAOYSA-N
XLogP2.63
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 167904130) is 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2c(NC(CC3CCOC3)c3cccnc3)ncnc2[nH]1.
What is the InChIKey of 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is NUSJWAWVPZJQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-18(25)15-7-13-16(20-10-21-17(13)23-15)22-14(6-11-3-5-26-9-11)12-2-1-4-19-8-12/h1-2,4,7-8,10-11,14H,3,5-6,9H2,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(oxolan-3-yl)-1-pyridin-3-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 167904130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).