3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride

C22H22ClF2N5O2 — CID 155554928

IUPAC3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CC3CC(CC(Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)(C3)C1)C2
InChIInChI=1S/C22H21F2N5O2.ClH/c23-13-2-14-15(8-26-17(14)25-7-13)18-27-9-16(24)19(28-18)29-22-5-11-1-12(6-22)4-21(3-11,10-22)20(30)31;/h2,7-9,11-12H,1,3-6,10H2,(H,25,26)(H,30,31)(H,27,28,29);1H
InChIKeyWOOMUROTJBPFDU-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.56
Rot. Bonds4

About 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride (PubChem CID 155554928) has the molecular formula C22H22ClF2N5O2 and a molecular weight of 461.90 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride
PubChem CID155554928
Molecular FormulaC22H22ClF2N5O2
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Name3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CC3CC(CC(Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)(C3)C1)C2
InChIInChI=1S/C22H21F2N5O2.ClH/c23-13-2-14-15(8-26-17(14)25-7-13)18-27-9-16(24)19(28-18)29-22-5-11-1-12(6-22)4-21(3-11,10-22)20(30)31;/h2,7-9,11-12H,1,3-6,10H2,(H,25,26)(H,30,31)(H,27,28,29);1H
InChIKeyWOOMUROTJBPFDU-UHFFFAOYSA-N
XLogP4.56
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride (CID 155554928) is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C12CC3CC(CC(Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)(C3)C1)C2.
What is the InChIKey of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride?
The InChIKey is WOOMUROTJBPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2.ClH/c23-13-2-14-15(8-26-17(14)25-7-13)18-27-9-16(24)19(28-18)29-22-5-11-1-12(6-22)4-21(3-11,10-22)20(30)31;/h2,7-9,11-12H,1,3-6,10H2,(H,25,26)(H,30,31)(H,27,28,29);1H.
What are the key properties of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride?
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride has a molecular weight of 461.90 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]adamantane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 155554928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).