4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid

C28H30FN7O2 — CID 11420941

IUPAC4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)C12CC(CN1)N(c1nc(-c3ccnc(NCc4ccccc4F)c3)cc3nccn13)C2C(=O)O
InChIInChI=1S/C28H30FN7O2/c1-27(2,3)28-14-19(16-33-28)36(24(28)25(37)38)26-34-21(13-23-31-10-11-35(23)26)17-8-9-30-22(12-17)32-15-18-6-4-5-7-20(18)29/h4-13,19,24,33H,14-16H2,1-3H3,(H,30,32)(H,37,38)
InChIKeyUQFSORJQJFCHIR-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.96
Rot. Bonds6

About 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid

4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 11420941) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID11420941
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)C12CC(CN1)N(c1nc(-c3ccnc(NCc4ccccc4F)c3)cc3nccn13)C2C(=O)O
InChIInChI=1S/C28H30FN7O2/c1-27(2,3)28-14-19(16-33-28)36(24(28)25(37)38)26-34-21(13-23-31-10-11-35(23)26)17-8-9-30-22(12-17)32-15-18-6-4-5-7-20(18)29/h4-13,19,24,33H,14-16H2,1-3H3,(H,30,32)(H,37,38)
InChIKeyUQFSORJQJFCHIR-UHFFFAOYSA-N
XLogP3.96
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid (CID 11420941) is 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid is CC(C)(C)C12CC(CN1)N(c1nc(-c3ccnc(NCc4ccccc4F)c3)cc3nccn13)C2C(=O)O.
What is the InChIKey of 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is UQFSORJQJFCHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-27(2,3)28-14-19(16-33-28)36(24(28)25(37)38)26-34-21(13-23-31-10-11-35(23)26)17-8-9-30-22(12-17)32-15-18-6-4-5-7-20(18)29/h4-13,19,24,33H,14-16H2,1-3H3,(H,30,32)(H,37,38).
What are the key properties of 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid?
4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 515.59 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 11420941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).