1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C22H27FN6O4 — CID 118878048

IUPAC1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC(=O)c1ncc(Nc2nccc(N3CC4CCC(C(C)(C)C)(C3)N4C(=O)O)n2)cc1F
InChIInChI=1S/C22H27FN6O4/c1-21(2,3)22-7-5-14(29(22)20(31)32)11-28(12-22)16-6-8-24-19(27-16)26-13-9-15(23)17(25-10-13)18(30)33-4/h6,8-10,14H,5,7,11-12H2,1-4H3,(H,31,32)(H,24,26,27)
InChIKeyMSKSXEDHVMRIPU-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.29
Rot. Bonds4

About 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118878048) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118878048
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC(=O)c1ncc(Nc2nccc(N3CC4CCC(C(C)(C)C)(C3)N4C(=O)O)n2)cc1F
InChIInChI=1S/C22H27FN6O4/c1-21(2,3)22-7-5-14(29(22)20(31)32)11-28(12-22)16-6-8-24-19(27-16)26-13-9-15(23)17(25-10-13)18(30)33-4/h6,8-10,14H,5,7,11-12H2,1-4H3,(H,31,32)(H,24,26,27)
InChIKeyMSKSXEDHVMRIPU-UHFFFAOYSA-N
XLogP3.29
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 118878048) is 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is COC(=O)c1ncc(Nc2nccc(N3CC4CCC(C(C)(C)C)(C3)N4C(=O)O)n2)cc1F.
What is the InChIKey of 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is MSKSXEDHVMRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-21(2,3)22-7-5-14(29(22)20(31)32)11-28(12-22)16-6-8-24-19(27-16)26-13-9-15(23)17(25-10-13)18(30)33-4/h6,8-10,14H,5,7,11-12H2,1-4H3,(H,31,32)(H,24,26,27).
What are the key properties of 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118878048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).