4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H16F2N4O3 — CID 166397020

IUPAC4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOC(CNc1ncnc2[nH]c(C(=O)O)cc12)C1CC(F)(F)C1
InChIInChI=1S/C14H16F2N4O3/c1-23-10(7-3-14(15,16)4-7)5-17-11-8-2-9(13(21)22)20-12(8)19-6-18-11/h2,6-7,10H,3-5H2,1H3,(H,21,22)(H2,17,18,19,20)
InChIKeyBZIKARGRKVAIRP-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.13
Rot. Bonds6

About 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 166397020) has the molecular formula C14H16F2N4O3 and a molecular weight of 326.30 g/mol. Its IUPAC name is 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID166397020
Molecular FormulaC14H16F2N4O3
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOC(CNc1ncnc2[nH]c(C(=O)O)cc12)C1CC(F)(F)C1
InChIInChI=1S/C14H16F2N4O3/c1-23-10(7-3-14(15,16)4-7)5-17-11-8-2-9(13(21)22)20-12(8)19-6-18-11/h2,6-7,10H,3-5H2,1H3,(H,21,22)(H2,17,18,19,20)
InChIKeyBZIKARGRKVAIRP-UHFFFAOYSA-N
XLogP2.13
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 166397020) is 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is COC(CNc1ncnc2[nH]c(C(=O)O)cc12)C1CC(F)(F)C1.
What is the InChIKey of 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is BZIKARGRKVAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O3/c1-23-10(7-3-14(15,16)4-7)5-17-11-8-2-9(13(21)22)20-12(8)19-6-18-11/h2,6-7,10H,3-5H2,1H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,3-difluorocyclobutyl)-2-methoxyethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 166397020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).