(2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid

C8H5FN4O4 — CID 175124939

IUPAC(2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid
SMILESO=C(O)NC(=O)Oc1nc(F)nc2[nH]ccc12
InChIInChI=1S/C8H5FN4O4/c9-6-11-4-3(1-2-10-4)5(12-6)17-8(16)13-7(14)15/h1-2H,(H,13,16)(H,14,15)(H,10,11,12)
InChIKeyXJRRBHRHGPJOPS-UHFFFAOYSA-N
MW240.15 g/mol
LogP0.86
Rot. Bonds1

About (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid

(2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid (PubChem CID 175124939) has the molecular formula C8H5FN4O4 and a molecular weight of 240.15 g/mol. Its IUPAC name is (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid.

Molecular Properties

Compound Name(2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid
PubChem CID175124939
Molecular FormulaC8H5FN4O4
Molecular Weight240.15 g/mol
Exact Mass240.03
IUPAC Name(2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid
SMILESO=C(O)NC(=O)Oc1nc(F)nc2[nH]ccc12
InChIInChI=1S/C8H5FN4O4/c9-6-11-4-3(1-2-10-4)5(12-6)17-8(16)13-7(14)15/h1-2H,(H,13,16)(H,14,15)(H,10,11,12)
InChIKeyXJRRBHRHGPJOPS-UHFFFAOYSA-N
XLogP0.86
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methoxy-2-methylsulfanyl-7H-pyrrolo(2,3-d)pyrimidine
CID 5381876
4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 12830522
1-[(2-Amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-fluoromethoxy]ethane-1,2-diol
CID 123553251
(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid
CID 155144299
7H-pyrrolo[2,3-d]pyrimidin-4-yl 2,2,2-trifluoroacetate
CID 156770580
1-[[(3E)-4-[[2-[[(2E,4E)-4-[ethyl-[2-(methylamino)ethyl]amino]-3-fluorohexa-2,4-dienyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]hexa-1,3,5-trien-2-yl]amino]prop-2-en-1-ol
CID 169921993
2-chloro-6-(2-fluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidine
CID 176059891
5-fluoro-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 176668324
4-Methoxy-7h-pyrrolo[2,3-d]pyrimidine
CID 248792
4-(2,2-difluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidine
CID 126954087
4-[(1,1,1-trifluoropropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
CID 126954090
4-[(3,3-difluorocyclobutyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidine
CID 126954096

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid?
The IUPAC name of (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid (CID 175124939) is (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid.
What is the SMILES notation for (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid?
The canonical SMILES for (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid is O=C(O)NC(=O)Oc1nc(F)nc2[nH]ccc12.
What is the InChIKey of (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid?
The InChIKey is XJRRBHRHGPJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN4O4/c9-6-11-4-3(1-2-10-4)5(12-6)17-8(16)13-7(14)15/h1-2H,(H,13,16)(H,14,15)(H,10,11,12).
What are the key properties of (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid?
(2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid has a molecular weight of 240.15 g/mol, XLogP of 0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxycarbonylcarbamic acid is sourced from PubChem (CID 175124939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).